CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01879 (2115)

Formula C₃₂H₂₆N₂O₁₀S₂

MW 662.68

InChIKey JOAALZBSMWLOPQ-IPBZMTRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.87

logP 6.796

PSA 201.21

MR 168.73

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.55867

PM7_Total_Energy_ev -7959.67346

PM7_Electronic_Energy_ev -87236.79081

PM7_Dipole_Debye 10.2494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 500.31

PM7_COSMO_Volue_cubic_ang 725.04

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.6461028584817243

OPENEYE_Name (2~{S})-2-[methyl-[2-(2-naphthylsulfonylamino)-5-(2-naphthylsulfonyloxy)benzoyl]amino]butanedioic acid

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(cc3C(=O)N(C)C(C(=O)O)CC(=O)O)OS(=O)(=O)c4ccc5ccccc5c4

Canonical_SMILES OC(=O)C[C@H](N(C(=O)c1cc(ccc1NS(=O)(=O)c1ccc2c(c1)cccc2)OS(=O)(=O)c1ccc2c(c1)cccc2)C)C(=O)O

InChI 1/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/f/h35,38H

InChI_3D 1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1

AuxInfo 1/1/N:30,1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,16,17,31,18,19,20,21,24,25,26,22,23,32,28,27,29,33,34,36,42,35,37,43,38,39,40,41,44,45,46/E:(35,36)(38,39)(40,41)(42,43)/F:30,1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,16,17,31,18,19,20,21,24,25,26,22,23,32,28,27,29,33,34,42,36,35,43,37,38,39,40,41,44,45,46/E:(40,41)(42,43)/CRV:45.6,46.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;d11;d9;d10;;;;d5s9;d6s10;d7s15s18;d8s16s19;s17;s11d22;s12d17;s13d15;s14d16;s22;;;;s28;s29s31;s23;s27s30s32;d27;d28;d29;;;;;s28;s29;s24;s25s33d38d39;s26d40d41s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s32;s33;s42;s43;/rC:;10.8445,-6.2572,0;0,1.0057,0;11.7152,-5.7538,0;.8679,-.4978,0;9.9792,-5.7549,0;.8679,1.5135,0;11.7205,-4.7483,0;2.6038,-.4989,0;9.1094,-4.2526,0;6.7184,.1337,0;7.5891,-.3686,0;3.4748,.0022,0;9.1074,-3.2477,0;2.6012,1.5124,0;10.852,-3.2483,0;8.4562,1.1342,0;1.7371,0,0;9.9751,-4.7533,0;1.7358,1.0057,0;10.8465,-4.2511,0;7.5855,1.6365,0;6.7211,1.1338,0;8.4624,.129,0;3.4735,1.0079,0;9.9787,-2.7455,0;7.5825,3.3865,0;6.446,4.8846,0;8.4442,5.888,0;9.3146,3.3895,0;7.446,4.8863,0;8.446,4.888,0;5.2053,2.0084,0;8.4477,3.888,0;6.7156,3.885,0;5.9445,5.7497,0;9.3094,6.3895,0;3.8392,2.374,0;4.8396,.6422,0;10.9784,-1.7453,0;8.9784,-1.7458,0;5.9475,4.0177,0;7.5774,6.3865,0;9.9782,-.7455,0;4.3394,1.5081,0;9.9784,-1.7455,0;-.4327,-.2506,0;10.844,-6.7572,0;-.4337,1.2544,0;12.1476,-6.0049,0;.8677,-.9978,0;9.5464,-6.0053,0;.8679,2.0135,0;12.1533,-4.4981,0;2.6037,-.9989,0;8.6766,-4.5029,0;6.2851,-.1157,0;7.5878,-.8686,0;3.9078,-.2479,0;8.6742,-2.998,0;2.5999,2.0124,0;11.2856,-2.9992,0;8.8884,1.3856,0;9.0653,2.9561,0;9.5638,3.823,0;9.748,3.1403,0;7.4451,5.3863,0;7.4468,4.3863,0;8.946,4.8889,0;5.2051,2.5084,0;5.4475,4.0168,0;7.5765,6.8865,0;

Duplicates DB01879

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01879.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01879.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01879.sdf

Formula	C₃₂H₂₆N₂O₁₀S₂
MW	662.68
InChIKey	JOAALZBSMWLOPQ-IPBZMTRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.87
logP	6.796
PSA	201.21
MR	168.73
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.55867
PM7_Total_Energy_ev	-7959.67346
PM7_Electronic_Energy_ev	-87236.79081
PM7_Dipole_Debye	10.2494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	500.31
PM7_COSMO_Volue_cubic_ang	725.04
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.6461028584817243
OPENEYE_Name	(2~{S})-2-[methyl-[2-(2-naphthylsulfonylamino)-5-(2-naphthylsulfonyloxy)benzoyl]amino]butanedioic acid
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(cc3C(=O)N(C)C(C(=O)O)CC(=O)O)OS(=O)(=O)c4ccc5ccccc5c4
Canonical_SMILES	OC(=O)C[C@H](N(C(=O)c1cc(ccc1NS(=O)(=O)c1ccc2c(c1)cccc2)OS(=O)(=O)c1ccc2c(c1)cccc2)C)C(=O)O
InChI	1/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/f/h35,38H
InChI_3D	1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1
AuxInfo	1/1/N:30,1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,16,17,31,18,19,20,21,24,25,26,22,23,32,28,27,29,33,34,36,42,35,37,43,38,39,40,41,44,45,46/E:(35,36)(38,39)(40,41)(42,43)/F:30,1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,16,17,31,18,19,20,21,24,25,26,22,23,32,28,27,29,33,34,42,36,35,43,37,38,39,40,41,44,45,46/E:(40,41)(42,43)/CRV:45.6,46.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;d11;d9;d10;;;;d5s9;d6s10;d7s15s18;d8s16s19;s17;s11d22;s12d17;s13d15;s14d16;s22;;;;s28;s29s31;s23;s27s30s32;d27;d28;d29;;;;;s28;s29;s24;s25s33d38d39;s26d40d41s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s32;s33;s42;s43;/rC:;10.8445,-6.2572,0;0,1.0057,0;11.7152,-5.7538,0;.8679,-.4978,0;9.9792,-5.7549,0;.8679,1.5135,0;11.7205,-4.7483,0;2.6038,-.4989,0;9.1094,-4.2526,0;6.7184,.1337,0;7.5891,-.3686,0;3.4748,.0022,0;9.1074,-3.2477,0;2.6012,1.5124,0;10.852,-3.2483,0;8.4562,1.1342,0;1.7371,0,0;9.9751,-4.7533,0;1.7358,1.0057,0;10.8465,-4.2511,0;7.5855,1.6365,0;6.7211,1.1338,0;8.4624,.129,0;3.4735,1.0079,0;9.9787,-2.7455,0;7.5825,3.3865,0;6.446,4.8846,0;8.4442,5.888,0;9.3146,3.3895,0;7.446,4.8863,0;8.446,4.888,0;5.2053,2.0084,0;8.4477,3.888,0;6.7156,3.885,0;5.9445,5.7497,0;9.3094,6.3895,0;3.8392,2.374,0;4.8396,.6422,0;10.9784,-1.7453,0;8.9784,-1.7458,0;5.9475,4.0177,0;7.5774,6.3865,0;9.9782,-.7455,0;4.3394,1.5081,0;9.9784,-1.7455,0;-.4327,-.2506,0;10.844,-6.7572,0;-.4337,1.2544,0;12.1476,-6.0049,0;.8677,-.9978,0;9.5464,-6.0053,0;.8679,2.0135,0;12.1533,-4.4981,0;2.6037,-.9989,0;8.6766,-4.5029,0;6.2851,-.1157,0;7.5878,-.8686,0;3.9078,-.2479,0;8.6742,-2.998,0;2.5999,2.0124,0;11.2856,-2.9992,0;8.8884,1.3856,0;9.0653,2.9561,0;9.5638,3.823,0;9.748,3.1403,0;7.4451,5.3863,0;7.4468,4.3863,0;8.946,4.8889,0;5.2051,2.5084,0;5.4475,4.0168,0;7.5765,6.8865,0;
Duplicates	DB01879
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01879.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01879.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01879.sdf