CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177877_s0_p7 (94121)

Formula C₄₀H₆₅N₅O₂₅

MW 1015.97

InChIKey BNPXKWLAEOGFQN-MMMPNBJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 70

Number_Rings 5

Number_Bonds 140

Rotat_Bonds 33

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 30

HB_Donor 15

HB_Acceptor 16

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 25

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 30

Lipinski_Violations 3

XLogP3 0

XLogP -8.62

logP -9.2159

PSA 452.52

MR 222.083

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1053.98163

PM7_Total_Energy_ev -14103.82918

PM7_Electronic_Energy_ev -195481.95218

PM7_Dipole_Debye 24.21443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 781.55

PM7_COSMO_Volue_cubic_ang 1121.45

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.503477868852459

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-6-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2-[[(2~{R},3~{S},4~{S},5~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-formyl-4-hydroxy-tetrahydrofuran-2-yl]methoxy]-6-methyl-5-(methylammonio)tetrahydropyran-4-yl]oxy-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylate

SMILES C(=O)C1C(C(C(O1)COC2C(C(C(C(O2)C)[NH2+]C)OC3C(C(C(C(O3)C(=O)[O-])OC4C(C(C(C(O4)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)NC(=O)C)OC5C(C(C(C(O5)C(CO)O)O)O)O)O

Canonical_SMILES O=C[C@H]1O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O)O)CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1NC(=O)C)NC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)[NH2+]C

InChI 1/C40H65N5O25/c1-11-20(41-6)33(24(45-15(5)52)37(63-11)62-10-19-32(26(55)18(9-48)64-19)67-40-30(59)28(57)29(58)31(66-40)16(53)7-46)68-38-22(43-13(3)50)21(42-12(2)49)34(35(70-38)36(60)61)69-39-23(44-14(4)51)27(56)25(54)17(8-47)65-39/h9,11,16-35,37-41,46-47,53-59H,7-8,10H2,1-6H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,60,61)/f/h41-45H

InChI_3D 1S/C40H65N5O25/c1-11-20(41-6)33(24(45-15(5)52)37(63-11)62-10-19-32(26(55)18(9-48)64-19)67-40-30(59)28(57)29(58)31(66-40)16(53)7-46)68-38-22(43-13(3)50)21(42-12(2)49)34(35(70-38)36(60)61)69-39-23(44-14(4)51)27(56)25(54)17(8-47)65-39/h9,11,16-35,37-41,46-47,53-59H,7-8,10H2,1-6H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,60,61)/p+1/t11-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,37+,38-,39+,40-/m1/s1

AuxInfo 1/1/N:35,31,32,34,33,36,39,37,1,38,23,3,4,6,5,40,24,7,26,11,9,10,13,12,19,14,17,18,20,22,25,21,16,15,8,2,29,27,28,30,45,41,42,44,43,65,64,46,48,49,51,50,66,61,58,59,60,62,63,47,57,70,54,52,55,56,69,68,67,53/E:(60,61)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOOO-OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;s9;;;;s7;s8s9;s11s12;s13;;s17;s18;s14;s18;s11;s19;s20;s21;s10;s13;s12;s22;s3;s4;s5;s6;s23;;s24;s26;;s25s39;s3s9;s4s10;s5s12;s6s13;s11s36;d1;d2;d3;d4;d5;d6;s7s26;s8s27;s23s29;s24s28;s25s30;s2;s14;s17;s18;s19;s20;s22;s37;s39;s40;s15s28;s16s27;s21s30;s29s38;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s58;s59;s60;s61;s62;s63;s64;s65;s66;s45;/rC:-5.3159,7.0923,0;1.2132,2.441,0;.2991,-1.706,0;-2.4473,-1.3237,0;-1.995,3.8411,0;3.8723,-1.7388,0;-6.3005,6.9171,0;.8675,1.5027,0;;-.8675,.4975,0;-4.4379,.5148,0;-3.5748,2.0199,0;3.5732,-.0328,0;-7.2997,6.9546,0;.8675,.4975,0;-3.5748,1.0198,0;4.4393,-.5328,0;-9.8625,3.0267,0;5.3082,-.0379,0;-10.6092,3.692,0;-7.6422,6.0135,0;-8.9113,3.3353,0;-5.3099,1.0148,0;5.3112,.9673,0;-10.4026,4.6757,0;-6.8544,5.395,0;-.8675,1.5027,0;3.5762,.9724,0;-4.4468,2.5199,0;-8.7046,4.319,0;.9412,-2.4727,0;-2.7875,-2.264,0;-1.6549,4.7815,0;3.5293,-2.6782,0;-6.2959,1.1817,0;-6.1973,-1.5987,0;5.921,2.6076,0;-5.7309,4.0533,0;-13.1513,4.7597,0;-12.1518,4.7291,0;.642,-.7667,0;-1.4629,-1.1481,0;-2.9795,3.6655,0;3.2303,-.9721,0;-5.5575,-.8302,0;-4.9753,8.0325,0;2.1987,2.6108,0;-.6859,-1.8787,0;-3.0916,-.5589,0;-1.3508,3.0763,0;4.8573,-1.5662,0;-6.0214,5.9565,0;0,2.0104,0;-5.3188,2.0199,0;4.4452,1.4776,0;-9.4492,4.9942,0;.5734,3.2096,0;-8.9974,7.3793,0;5.5589,-1.8778,0;-9.0388,1.4828,0;7.0328,.2593,0;-11.5302,2.2039,0;-7.9118,3.3018,0;6.2695,3.545,0;-14.1508,4.7902,0;-12.1212,5.7287,0;2.5912,.7997,0;-1.852,1.3271,0;-8.1734,5.1662,0;-5.0888,3.2866,0;-4.994,6.7097,0;-6.3351,7.4159,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;-4.1146,.1333,0;-3.0823,1.9335,0;3.081,.055,0;-7.2293,7.4496,0;1.0376,.0273,0;-3.4019,.5507,0;4.1171,-.9152,0;-10.2555,2.7176,0;5.4769,-.5085,0;-11.0735,3.8777,0;-8.0914,6.233,0;-8.8415,2.8402,0;-5.4786,.5441,0;5.8031,.8781,0;-10.4753,5.1704,0;-7.2023,5.0359,0;-1.0404,1.9719,0;3.4047,1.4421,0;-4.1258,2.9032,0;-8.241,4.1319,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-2.1251,4.9515,0;-1.1847,4.6114,0;-1.4848,5.2516,0;3.0597,-2.5067,0;3.999,-2.8496,0;3.3579,-3.1478,0;-6.3793,.6887,0;-6.2124,1.6747,0;-6.7889,1.2651,0;-5.8131,-1.9186,0;-6.5172,-1.983,0;-6.5816,-1.2788,0;5.4523,2.7819,0;6.3897,2.4334,0;-5.3475,4.3743,0;-6.1142,3.7323,0;-13.136,5.2594,0;-13.1666,4.2599,0;-12.167,4.2294,0;1.1345,-.6803,0;-1.1407,-1.5305,0;-3.3017,4.0479,0;2.7378,-1.0585,0;-5.1733,-1.1501,0;-9.1348,7.8601,0;6.0516,-1.7929,0;-9.3031,1.0584,0;7.3527,-.125,0;-12.0299,2.2192,0;-7.6765,2.8607,0;5.9507,3.9302,0;-14.3875,5.2307,0;-11.6808,5.9653,0;-5.9418,-.5103,0;

Duplicates ChEBI177877_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p7.sdf

Formula	C₄₀H₆₅N₅O₂₅
MW	1015.97
InChIKey	BNPXKWLAEOGFQN-MMMPNBJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	70
Number_Rings	5
Number_Bonds	140
Rotat_Bonds	33
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	30
HB_Donor	15
HB_Acceptor	16
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	25
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	30
Lipinski_Violations	3
XLogP3	0
XLogP	-8.62
logP	-9.2159
PSA	452.52
MR	222.083
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1053.98163
PM7_Total_Energy_ev	-14103.82918
PM7_Electronic_Energy_ev	-195481.95218
PM7_Dipole_Debye	24.21443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	781.55
PM7_COSMO_Volue_cubic_ang	1121.45
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.503477868852459
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-6-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2-[[(2~{R},3~{S},4~{S},5~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-formyl-4-hydroxy-tetrahydrofuran-2-yl]methoxy]-6-methyl-5-(methylammonio)tetrahydropyran-4-yl]oxy-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)C1C(C(C(O1)COC2C(C(C(C(O2)C)[NH2+]C)OC3C(C(C(C(O3)C(=O)[O-])OC4C(C(C(C(O4)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)NC(=O)C)OC5C(C(C(C(O5)C(CO)O)O)O)O)O
Canonical_SMILES	O=C[C@H]1O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]1O)O)O)CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1NC(=O)C)NC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)[NH2+]C
InChI	1/C40H65N5O25/c1-11-20(41-6)33(24(45-15(5)52)37(63-11)62-10-19-32(26(55)18(9-48)64-19)67-40-30(59)28(57)29(58)31(66-40)16(53)7-46)68-38-22(43-13(3)50)21(42-12(2)49)34(35(70-38)36(60)61)69-39-23(44-14(4)51)27(56)25(54)17(8-47)65-39/h9,11,16-35,37-41,46-47,53-59H,7-8,10H2,1-6H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,60,61)/f/h41-45H
InChI_3D	1S/C40H65N5O25/c1-11-20(41-6)33(24(45-15(5)52)37(63-11)62-10-19-32(26(55)18(9-48)64-19)67-40-30(59)28(57)29(58)31(66-40)16(53)7-46)68-38-22(43-13(3)50)21(42-12(2)49)34(35(70-38)36(60)61)69-39-23(44-14(4)51)27(56)25(54)17(8-47)65-39/h9,11,16-35,37-41,46-47,53-59H,7-8,10H2,1-6H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,60,61)/p+1/t11-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,37+,38-,39+,40-/m1/s1
AuxInfo	1/1/N:35,31,32,34,33,36,39,37,1,38,23,3,4,6,5,40,24,7,26,11,9,10,13,12,19,14,17,18,20,22,25,21,16,15,8,2,29,27,28,30,45,41,42,44,43,65,64,46,48,49,51,50,66,61,58,59,60,62,63,47,57,70,54,52,55,56,69,68,67,53/E:(60,61)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOOO-OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;s9;;;;s7;s8s9;s11s12;s13;;s17;s18;s14;s18;s11;s19;s20;s21;s10;s13;s12;s22;s3;s4;s5;s6;s23;;s24;s26;;s25s39;s3s9;s4s10;s5s12;s6s13;s11s36;d1;d2;d3;d4;d5;d6;s7s26;s8s27;s23s29;s24s28;s25s30;s2;s14;s17;s18;s19;s20;s22;s37;s39;s40;s15s28;s16s27;s21s30;s29s38;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s58;s59;s60;s61;s62;s63;s64;s65;s66;s45;/rC:-5.3159,7.0923,0;1.2132,2.441,0;.2991,-1.706,0;-2.4473,-1.3237,0;-1.995,3.8411,0;3.8723,-1.7388,0;-6.3005,6.9171,0;.8675,1.5027,0;;-.8675,.4975,0;-4.4379,.5148,0;-3.5748,2.0199,0;3.5732,-.0328,0;-7.2997,6.9546,0;.8675,.4975,0;-3.5748,1.0198,0;4.4393,-.5328,0;-9.8625,3.0267,0;5.3082,-.0379,0;-10.6092,3.692,0;-7.6422,6.0135,0;-8.9113,3.3353,0;-5.3099,1.0148,0;5.3112,.9673,0;-10.4026,4.6757,0;-6.8544,5.395,0;-.8675,1.5027,0;3.5762,.9724,0;-4.4468,2.5199,0;-8.7046,4.319,0;.9412,-2.4727,0;-2.7875,-2.264,0;-1.6549,4.7815,0;3.5293,-2.6782,0;-6.2959,1.1817,0;-6.1973,-1.5987,0;5.921,2.6076,0;-5.7309,4.0533,0;-13.1513,4.7597,0;-12.1518,4.7291,0;.642,-.7667,0;-1.4629,-1.1481,0;-2.9795,3.6655,0;3.2303,-.9721,0;-5.5575,-.8302,0;-4.9753,8.0325,0;2.1987,2.6108,0;-.6859,-1.8787,0;-3.0916,-.5589,0;-1.3508,3.0763,0;4.8573,-1.5662,0;-6.0214,5.9565,0;0,2.0104,0;-5.3188,2.0199,0;4.4452,1.4776,0;-9.4492,4.9942,0;.5734,3.2096,0;-8.9974,7.3793,0;5.5589,-1.8778,0;-9.0388,1.4828,0;7.0328,.2593,0;-11.5302,2.2039,0;-7.9118,3.3018,0;6.2695,3.545,0;-14.1508,4.7902,0;-12.1212,5.7287,0;2.5912,.7997,0;-1.852,1.3271,0;-8.1734,5.1662,0;-5.0888,3.2866,0;-4.994,6.7097,0;-6.3351,7.4159,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;-4.1146,.1333,0;-3.0823,1.9335,0;3.081,.055,0;-7.2293,7.4496,0;1.0376,.0273,0;-3.4019,.5507,0;4.1171,-.9152,0;-10.2555,2.7176,0;5.4769,-.5085,0;-11.0735,3.8777,0;-8.0914,6.233,0;-8.8415,2.8402,0;-5.4786,.5441,0;5.8031,.8781,0;-10.4753,5.1704,0;-7.2023,5.0359,0;-1.0404,1.9719,0;3.4047,1.4421,0;-4.1258,2.9032,0;-8.241,4.1319,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-2.1251,4.9515,0;-1.1847,4.6114,0;-1.4848,5.2516,0;3.0597,-2.5067,0;3.999,-2.8496,0;3.3579,-3.1478,0;-6.3793,.6887,0;-6.2124,1.6747,0;-6.7889,1.2651,0;-5.8131,-1.9186,0;-6.5172,-1.983,0;-6.5816,-1.2788,0;5.4523,2.7819,0;6.3897,2.4334,0;-5.3475,4.3743,0;-6.1142,3.7323,0;-13.136,5.2594,0;-13.1666,4.2599,0;-12.167,4.2294,0;1.1345,-.6803,0;-1.1407,-1.5305,0;-3.3017,4.0479,0;2.7378,-1.0585,0;-5.1733,-1.1501,0;-9.1348,7.8601,0;6.0516,-1.7929,0;-9.3031,1.0584,0;7.3527,-.125,0;-12.0299,2.2192,0;-7.6765,2.8607,0;5.9507,3.9302,0;-14.3875,5.2307,0;-11.6808,5.9653,0;-5.9418,-.5103,0;
Duplicates	ChEBI177877_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177877_s0_p7.sdf