CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190140 (104227)

Formula C₃₂H₅₂N₄O₁₉

MW 796.78

InChIKey FUMPYUZBNWAREH-BFZRCFEENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 22

Unbranched_Chain 1

Chiral_Centers 20

ONatoms 23

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -6.61

logP -4.4349

PSA 339.69

MR 175.826

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -855.35533

PM7_Total_Energy_ev -10990.24938

PM7_Electronic_Energy_ev -143964.38797

PM7_Dipole_Debye 14.92825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev 0.573

PM7_COSMO_Area_square_ang 604.59

PM7_COSMO_Volue_cubic_ang 925.07

PM7_Electron_Affinity_ev -0.573

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 10.326

PM7_Global_Hardness_ev 5.163

PM7_Global_Softness_ev 0.1936858415649816

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.29075

PM7_Electrophilicity_ev 2.0402963393375946

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3-acetamido-2,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-3,4-bis[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3-acetamido-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)C)O)NC(=O)C)NC(=O)C)OC3C(C(C(C(O3)C)O)O)NC(=O)C)OC4C(C(C(C(O4)C)O)O)NC(=O)C)O

Canonical_SMILES CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H]([C@H]2NC(=O)C)O)O[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)C(=O)O

InChI 1/C32H52N4O19/c1-8-19(41)22(44)15(33-11(4)37)30(50-8)53-25-18(36-14(7)40)32(52-24-17(35-13(6)39)29(48)49-10(3)21(24)43)55-27(28(46)47)26(25)54-31-16(34-12(5)38)23(45)20(42)9(2)51-31/h8-10,15-27,29-32,41-45,48H,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)(H,46,47)/f/h33-36,46H

InChI_3D 1S/C32H52N4O19/c1-8-19(41)22(44)15(33-11(4)37)30(50-8)53-25-18(36-14(7)40)32(52-24-17(35-13(6)39)29(48)49-10(3)21(24)43)55-27(28(46)47)26(25)54-31-16(34-12(5)38)23(45)20(42)9(2)51-31/h8-10,15-27,29-32,41-45,48H,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)(H,46,47)/t8-,9-,10-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27-,29+,30-,31-,32-/m0/s1

AuxInfo 1/1/N:31,30,32,27,26,29,28,20,19,21,3,2,5,4,8,7,10,9,17,16,18,13,12,15,14,11,6,1,23,25,24,22,34,33,36,35,39,38,41,40,50,49,51,48,47,37,46,52,43,45,44,54,55,53,42/E:(46,47)/F:31,30,32,27,26,29,28,20,19,21,3,2,5,4,8,7,10,9,17,16,18,13,12,15,14,11,6,1,23,25,24,22,34,33,36,35,39,38,41,40,50,49,51,48,47,46,37,52,43,45,44,54,55,53,42/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;;;s6;s7;s8;s9s11;s10;s12;s13;s15;s16;s17;s18;s9;s10;s7;s8;s2;s3;s4;s5;s19;s20;s21;s2s7;s3s8;s4s9;s5s10;d1;d2;d3;d4;d5;s6s22;s21s23;s19s24;s20s25;s1;s12;s13;s16;s17;s18;s23;s11s24;s15s22;s14s25;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s34;s35;s36;s46;s47;s48;s49;s50;s51;s52;/rC:1.4725,3.1448,0;1.5099,.9536,0;-1.173,-3.8499,0;-2.4473,-1.3237,0;.2882,6.2515,0;.8675,1.5027,0;2.8345,-.1623,0;.8936,-2.6084,0;-.8675,.4975,0;-2.0776,5.7869,0;.8675,.4975,0;3.7005,-.6623,0;.8936,-3.6084,0;;-2.0775,4.7869,0;4.5695,-.1674,0;1.7567,-4.1135,0;-2.9406,4.2818,0;4.5724,.8378,0;2.6287,-3.6134,0;-3.8126,4.7818,0;-.8675,1.5027,0;-2.9496,6.2869,0;2.8375,.8429,0;1.7656,-2.1083,0;.5254,1.1292,0;-2.158,-4.0226,0;-3.0916,-.5589,0;1.2731,6.0789,0;5.1823,2.4781,0;3.6147,-3.4465,0;-5.5381,5.0738,0;1.85,.0133,0;-.8301,-2.9105,0;-1.4629,-1.1481,0;-.3538,5.4848,0;.8327,3.9134,0;2.1542,1.7184,0;-.531,-4.6166,0;-2.7875,-2.264,0;-.0548,7.1909,0;0,2.0104,0;-3.8215,5.7869,0;3.7064,1.348,0;2.6376,-2.6083,0;2.458,3.3146,0;4.8202,-2.0073,0;.2886,-5.2505,0;6.2941,.1298,0;2.8764,-5.4584,0;-4.0602,2.9368,0;-1.826,7.6286,0;1.8525,.6702,0;-1.4725,3.1448,0;1.1236,-1.3417,0;1.3597,1.4149,0;2.663,-.632,0;.7235,-2.1382,0;-1.36,.5838,0;-1.9075,6.2571,0;1.0376,.0273,0;3.3784,-1.0447,0;.4014,-3.5206,0;-.321,-.3833,0;-1.5853,4.8747,0;4.7382,-.6381,0;1.4335,-4.4949,0;-2.6173,3.9004,0;5.0644,.7486,0;2.7974,-4.0841,0;-3.9813,4.3111,0;-1.3597,1.4149,0;-3.2706,6.6703,0;2.666,1.3126,0;2.0866,-1.725,0;.6132,1.6215,0;.4376,.637,0;.0332,1.217,0;-2.0717,-4.515,0;-2.2444,-3.5301,0;-2.6505,-4.1089,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.1868,5.5864,0;1.3595,6.5714,0;1.7656,5.9926,0;4.7136,2.6523,0;5.6509,2.3039,0;5.3565,2.9468,0;3.5313,-2.9536,0;3.6981,-3.9395,0;4.1077,-3.3631,0;-5.6215,4.5808,0;-5.4547,5.5668,0;-6.0311,5.1572,0;1.5279,-.3691,0;-1.1511,-2.5272,0;-1.1407,-1.5305,0;-.1823,5.0151,0;2.6308,3.7837,0;4.6473,-2.4765,0;.6085,-5.6348,0;6.614,-.2545,0;2.7035,-5.9276,0;-3.8873,2.4676,0;-1.9975,8.0983,0;

Duplicates ChEBI190140;ChEBI190185

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190140.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190140.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190140.sdf

Formula	C₃₂H₅₂N₄O₁₉
MW	796.78
InChIKey	FUMPYUZBNWAREH-BFZRCFEENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	22
Unbranched_Chain	1
Chiral_Centers	20
ONatoms	23
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-6.61
logP	-4.4349
PSA	339.69
MR	175.826
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-855.35533
PM7_Total_Energy_ev	-10990.24938
PM7_Electronic_Energy_ev	-143964.38797
PM7_Dipole_Debye	14.92825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	0.573
PM7_COSMO_Area_square_ang	604.59
PM7_COSMO_Volue_cubic_ang	925.07
PM7_Electron_Affinity_ev	-0.573
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	10.326
PM7_Global_Hardness_ev	5.163
PM7_Global_Softness_ev	0.1936858415649816
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.29075
PM7_Electrophilicity_ev	2.0402963393375946
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3-acetamido-2,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-3,4-bis[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3-acetamido-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)C)O)NC(=O)C)NC(=O)C)OC3C(C(C(C(O3)C)O)O)NC(=O)C)OC4C(C(C(C(O4)C)O)O)NC(=O)C)O
Canonical_SMILES	CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H]([C@H]2NC(=O)C)O)O[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)C(=O)O
InChI	1/C32H52N4O19/c1-8-19(41)22(44)15(33-11(4)37)30(50-8)53-25-18(36-14(7)40)32(52-24-17(35-13(6)39)29(48)49-10(3)21(24)43)55-27(28(46)47)26(25)54-31-16(34-12(5)38)23(45)20(42)9(2)51-31/h8-10,15-27,29-32,41-45,48H,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)(H,46,47)/f/h33-36,46H
InChI_3D	1S/C32H52N4O19/c1-8-19(41)22(44)15(33-11(4)37)30(50-8)53-25-18(36-14(7)40)32(52-24-17(35-13(6)39)29(48)49-10(3)21(24)43)55-27(28(46)47)26(25)54-31-16(34-12(5)38)23(45)20(42)9(2)51-31/h8-10,15-27,29-32,41-45,48H,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)(H,46,47)/t8-,9-,10-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27-,29+,30-,31-,32-/m0/s1
AuxInfo	1/1/N:31,30,32,27,26,29,28,20,19,21,3,2,5,4,8,7,10,9,17,16,18,13,12,15,14,11,6,1,23,25,24,22,34,33,36,35,39,38,41,40,50,49,51,48,47,37,46,52,43,45,44,54,55,53,42/E:(46,47)/F:31,30,32,27,26,29,28,20,19,21,3,2,5,4,8,7,10,9,17,16,18,13,12,15,14,11,6,1,23,25,24,22,34,33,36,35,39,38,41,40,50,49,51,48,47,46,37,52,43,45,44,54,55,53,42/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;;;s6;s7;s8;s9s11;s10;s12;s13;s15;s16;s17;s18;s9;s10;s7;s8;s2;s3;s4;s5;s19;s20;s21;s2s7;s3s8;s4s9;s5s10;d1;d2;d3;d4;d5;s6s22;s21s23;s19s24;s20s25;s1;s12;s13;s16;s17;s18;s23;s11s24;s15s22;s14s25;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s34;s35;s36;s46;s47;s48;s49;s50;s51;s52;/rC:1.4725,3.1448,0;1.5099,.9536,0;-1.173,-3.8499,0;-2.4473,-1.3237,0;.2882,6.2515,0;.8675,1.5027,0;2.8345,-.1623,0;.8936,-2.6084,0;-.8675,.4975,0;-2.0776,5.7869,0;.8675,.4975,0;3.7005,-.6623,0;.8936,-3.6084,0;;-2.0775,4.7869,0;4.5695,-.1674,0;1.7567,-4.1135,0;-2.9406,4.2818,0;4.5724,.8378,0;2.6287,-3.6134,0;-3.8126,4.7818,0;-.8675,1.5027,0;-2.9496,6.2869,0;2.8375,.8429,0;1.7656,-2.1083,0;.5254,1.1292,0;-2.158,-4.0226,0;-3.0916,-.5589,0;1.2731,6.0789,0;5.1823,2.4781,0;3.6147,-3.4465,0;-5.5381,5.0738,0;1.85,.0133,0;-.8301,-2.9105,0;-1.4629,-1.1481,0;-.3538,5.4848,0;.8327,3.9134,0;2.1542,1.7184,0;-.531,-4.6166,0;-2.7875,-2.264,0;-.0548,7.1909,0;0,2.0104,0;-3.8215,5.7869,0;3.7064,1.348,0;2.6376,-2.6083,0;2.458,3.3146,0;4.8202,-2.0073,0;.2886,-5.2505,0;6.2941,.1298,0;2.8764,-5.4584,0;-4.0602,2.9368,0;-1.826,7.6286,0;1.8525,.6702,0;-1.4725,3.1448,0;1.1236,-1.3417,0;1.3597,1.4149,0;2.663,-.632,0;.7235,-2.1382,0;-1.36,.5838,0;-1.9075,6.2571,0;1.0376,.0273,0;3.3784,-1.0447,0;.4014,-3.5206,0;-.321,-.3833,0;-1.5853,4.8747,0;4.7382,-.6381,0;1.4335,-4.4949,0;-2.6173,3.9004,0;5.0644,.7486,0;2.7974,-4.0841,0;-3.9813,4.3111,0;-1.3597,1.4149,0;-3.2706,6.6703,0;2.666,1.3126,0;2.0866,-1.725,0;.6132,1.6215,0;.4376,.637,0;.0332,1.217,0;-2.0717,-4.515,0;-2.2444,-3.5301,0;-2.6505,-4.1089,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.1868,5.5864,0;1.3595,6.5714,0;1.7656,5.9926,0;4.7136,2.6523,0;5.6509,2.3039,0;5.3565,2.9468,0;3.5313,-2.9536,0;3.6981,-3.9395,0;4.1077,-3.3631,0;-5.6215,4.5808,0;-5.4547,5.5668,0;-6.0311,5.1572,0;1.5279,-.3691,0;-1.1511,-2.5272,0;-1.1407,-1.5305,0;-.1823,5.0151,0;2.6308,3.7837,0;4.6473,-2.4765,0;.6085,-5.6348,0;6.614,-.2545,0;2.7035,-5.9276,0;-3.8873,2.4676,0;-1.9975,8.0983,0;
Duplicates	ChEBI190140;ChEBI190185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190140.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190140.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190140.sdf