CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195211 (108385)

Formula C₄₀H₆₂N₈O₂₁

MW 990.97

InChIKey XHMAKYORQAVSPY-RFNJUAEENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 134

Number_Heavy_Atoms 69

Number_Rings 3

Number_Bonds 136

Rotat_Bonds 39

Unbranched_Chain 3

Chiral_Centers 17

ONatoms 29

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP -7.85

logP -4.6164

PSA 450.08

MR 227.255

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1065.73868

PM7_Total_Energy_ev -13449.36973

PM7_Electronic_Energy_ev -195795.82676

PM7_Dipole_Debye 9.81924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.003

PM7_LUMO_Energy_ev 4.169

PM7_COSMO_Area_square_ang 737.68

PM7_COSMO_Volue_cubic_ang 1131.74

PM7_Electron_Affinity_ev -4.169

PM7_Ionization_Energy_ev 5.003

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -0.417

PM7_Electronigativity_ev 0.417

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 0.018958678587003924

OPENEYE_Name (2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-2-azaniumyl-7-[[(1~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoate

SMILES C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C)C)CCCC(C(=O)[O-])[NH3+])C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/p-2/fC40H62N8O21/h41-48H/q-2

InChI_3D 1S/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/p+1/t14-,15+,16-,17-,20-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,39-,40+/m1/s1

AuxInfo 1/1/N:24,25,27,26,23,22,31,33,32,30,28,29,11,35,36,38,37,2,1,40,34,39,19,14,3,13,12,18,16,17,15,5,6,7,4,8,10,9,20,21,48,45,44,46,42,41,43,47,67,53,52,54,66,65,56,57,58,55,49,59,51,61,50,60,62,69,64,63,68/E:(59,60)(61,62)(63,64)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-O-O-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s11;s12;s13;s14s15;s16;s18;s12;s13;s1;s2;;;;;s3;s19;s28;;s31;s31;s4s32;s5s24;s6s25;s7s26;s8s27;s9s30;s10s33;s1s12;s2s13;s3s34;s4s35;s7s36;s5s38;s6s39;s40;s8;s9;s10;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s11s20;s14s20;s19s21;s16;s18;s29;s17s21;s15s37;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s48;s48;s65;s66;s67;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;6.5615,7.7426,0;7.9241,10.0104,0;10.2718,9.5408,0;3.6644,4.192,0;2.3017,1.9241,0;12.6655,9.5867,0;3.6184,6.5857,0;3.8242,11.7966,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;8.989,11.0753,0;3.5385,2.7834,0;2.1758,.5155,0;12.5396,8.1781,0;5.7942,7.1012,0;-.3647,7.0803,0;5.027,6.4598,0;5.8741,10.9035,0;6.5155,10.1363,0;5.2328,11.6708,0;7.1569,9.369,0;9.6304,10.308,0;2.8971,3.5506,0;1.5345,1.2827,0;11.8983,8.9454,0;4.2598,5.8185,0;4.5914,12.438,0;.4397,-1.208,0;-3.3904,2.8505,0;6.3896,8.7277,0;8.8632,9.6667,0;2.1299,2.9092,0;11.2569,9.7126,0;3.4925,5.1771,0;3.95,13.2052,0;13.6046,9.243,0;2.6333,6.4139,0;2.8851,12.1404,0;1.553,-2.5349,0;-4.5025,4.1783,0;7.5005,7.3988,0;7.7523,10.9955,0;9.928,8.6017,0;4.6034,3.8482,0;3.2408,1.5803,0;12.4937,10.5719,0;3.9622,7.5247,0;3.996,10.8115,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;.7672,.6414,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;8.6054,10.7546,0;9.3727,11.3959,0;8.6684,11.4589,0;3.9221,3.104,0;3.1549,2.4627,0;3.8592,2.3997,0;1.7922,.1948,0;2.5595,.8362,0;2.4965,.1319,0;12.9233,8.4988,0;12.156,7.8575,0;12.8603,7.7945,0;6.1149,6.7176,0;5.4736,7.4848,0;-.0414,6.6989,0;-.688,7.4617,0;5.3477,6.0762,0;4.7063,6.8434,0;6.2578,11.2242,0;5.4905,10.5828,0;6.1319,9.8156,0;6.8991,10.457,0;5.6164,11.9914,0;4.8492,11.3501,0;7.4776,8.9854,0;10.014,10.6287,0;2.5764,3.9342,0;1.2138,1.6664,0;11.5147,8.6247,0;4.5804,5.4348,0;4.975,12.7587,0;.8227,-.8866,0;-3.304,2.358,0;5.9201,8.8996,0;8.9491,9.1741,0;1.6604,3.0811,0;11.4288,10.1821,0;3.023,5.349,0;4.3337,13.5259,0;3.5664,12.8845,0;3.6294,13.5888,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;

Duplicates ChEBI195211

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195211.sdf

Formula	C₄₀H₆₂N₈O₂₁
MW	990.97
InChIKey	XHMAKYORQAVSPY-RFNJUAEENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	134
Number_Heavy_Atoms	69
Number_Rings	3
Number_Bonds	136
Rotat_Bonds	39
Unbranched_Chain	3
Chiral_Centers	17
ONatoms	29
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	-7.85
logP	-4.6164
PSA	450.08
MR	227.255
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1065.73868
PM7_Total_Energy_ev	-13449.36973
PM7_Electronic_Energy_ev	-195795.82676
PM7_Dipole_Debye	9.81924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.003
PM7_LUMO_Energy_ev	4.169
PM7_COSMO_Area_square_ang	737.68
PM7_COSMO_Volue_cubic_ang	1131.74
PM7_Electron_Affinity_ev	-4.169
PM7_Ionization_Energy_ev	5.003
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-0.417
PM7_Electronigativity_ev	0.417
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	0.018958678587003924
OPENEYE_Name	(2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-2-azaniumyl-7-[[(1~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoate
SMILES	C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C)C)CCCC(C(=O)[O-])[NH3+])C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/p-2/fC40H62N8O21/h41-48H/q-2
InChI_3D	1S/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/p+1/t14-,15+,16-,17-,20-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,39-,40+/m1/s1
AuxInfo	1/1/N:24,25,27,26,23,22,31,33,32,30,28,29,11,35,36,38,37,2,1,40,34,39,19,14,3,13,12,18,16,17,15,5,6,7,4,8,10,9,20,21,48,45,44,46,42,41,43,47,67,53,52,54,66,65,56,57,58,55,49,59,51,61,50,60,62,69,64,63,68/E:(59,60)(61,62)(63,64)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-O-O-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s11;s12;s13;s14s15;s16;s18;s12;s13;s1;s2;;;;;s3;s19;s28;;s31;s31;s4s32;s5s24;s6s25;s7s26;s8s27;s9s30;s10s33;s1s12;s2s13;s3s34;s4s35;s7s36;s5s38;s6s39;s40;s8;s9;s10;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s11s20;s14s20;s19s21;s16;s18;s29;s17s21;s15s37;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s48;s48;s65;s66;s67;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;6.5615,7.7426,0;7.9241,10.0104,0;10.2718,9.5408,0;3.6644,4.192,0;2.3017,1.9241,0;12.6655,9.5867,0;3.6184,6.5857,0;3.8242,11.7966,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;8.989,11.0753,0;3.5385,2.7834,0;2.1758,.5155,0;12.5396,8.1781,0;5.7942,7.1012,0;-.3647,7.0803,0;5.027,6.4598,0;5.8741,10.9035,0;6.5155,10.1363,0;5.2328,11.6708,0;7.1569,9.369,0;9.6304,10.308,0;2.8971,3.5506,0;1.5345,1.2827,0;11.8983,8.9454,0;4.2598,5.8185,0;4.5914,12.438,0;.4397,-1.208,0;-3.3904,2.8505,0;6.3896,8.7277,0;8.8632,9.6667,0;2.1299,2.9092,0;11.2569,9.7126,0;3.4925,5.1771,0;3.95,13.2052,0;13.6046,9.243,0;2.6333,6.4139,0;2.8851,12.1404,0;1.553,-2.5349,0;-4.5025,4.1783,0;7.5005,7.3988,0;7.7523,10.9955,0;9.928,8.6017,0;4.6034,3.8482,0;3.2408,1.5803,0;12.4937,10.5719,0;3.9622,7.5247,0;3.996,10.8115,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;.7672,.6414,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;8.6054,10.7546,0;9.3727,11.3959,0;8.6684,11.4589,0;3.9221,3.104,0;3.1549,2.4627,0;3.8592,2.3997,0;1.7922,.1948,0;2.5595,.8362,0;2.4965,.1319,0;12.9233,8.4988,0;12.156,7.8575,0;12.8603,7.7945,0;6.1149,6.7176,0;5.4736,7.4848,0;-.0414,6.6989,0;-.688,7.4617,0;5.3477,6.0762,0;4.7063,6.8434,0;6.2578,11.2242,0;5.4905,10.5828,0;6.1319,9.8156,0;6.8991,10.457,0;5.6164,11.9914,0;4.8492,11.3501,0;7.4776,8.9854,0;10.014,10.6287,0;2.5764,3.9342,0;1.2138,1.6664,0;11.5147,8.6247,0;4.5804,5.4348,0;4.975,12.7587,0;.8227,-.8866,0;-3.304,2.358,0;5.9201,8.8996,0;8.9491,9.1741,0;1.6604,3.0811,0;11.4288,10.1821,0;3.023,5.349,0;4.3337,13.5259,0;3.5664,12.8845,0;3.6294,13.5888,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;
Duplicates	ChEBI195211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195211.sdf