CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100098_t0 (99)

Formula C₁₇H₁₃N₃O₆S

MW 387.37

InChIKey ASCLGBCMRAJHLB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.768

PSA 153.54

MR 96.4104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.83925

PM7_Total_Energy_ev -4764.08468

PM7_Electronic_Energy_ev -33074.41278

PM7_Dipole_Debye 4.29121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -2.033

PM7_COSMO_Area_square_ang 377.79

PM7_COSMO_Volue_cubic_ang 421.71

PM7_Electron_Affinity_ev 2.033

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -5.8225

PM7_Electronigativity_ev 5.8225

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 4.473084344900383

OPENEYE_Name (~{E})-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynehydroxamic acid

SMILES C(#CC=CC(=O)NO)c1cccc(c1)NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES ONC(=O)/C=C/C#Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)[N](=O)O

InChI 1/C17H13N3O6S/c21-17(18-22)7-2-1-4-13-5-3-6-14(12-13)19-27(25,26)16-10-8-15(9-11-16)20(23)24/h2-3,5-12,19,22H,(H,18,21)/f/h18H

InChI_3D 1S/C17H14N3O6S/c21-17(18-22)7-2-1-4-13-5-3-6-14(12-13)19-27(25,26)16-10-8-15(9-11-16)20(23)24/h2-3,5-12,19,22H,(H,18,21)(H,23,24)/b7-2+

AuxInfo 1/1/N:2,15,3,1,4,5,16,6,7,8,9,10,11,12,13,14,17,19,18,20,22,26,21,23,24,25,27/E:(8,9)(10,11)(23,24)(25,26)/F:m/E:m/CRV:20.5,27.6/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;;s1s4d10;d5s10;s6d7;s8d9;s2;w15;s16;s12;s17;s13;s20;d17;d20;;;s19;s14s18d24d25;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s19;s26;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;-.8675,1.5027,0;-2.6085,6.2681,0;-3.476,4.7656,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;3.4634,-1.0063,0;4.3301,-.5075,0;5.1954,-1.0088,0;0,3.7604,0;6.0622,-.51,0;-4.3391,6.2656,0;-5.2052,5.7656,0;5.194,-2.0088,0;-4.3391,7.2656,0;-.366,5.1264,0;-1.366,3.3944,0;6.9275,-1.0113,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;3.4627,-1.5063,0;4.3309,-.0075,0;.433,4.0104,0;6.0629,-.01,0;7.3609,-.7619,0;

Duplicates CHEMBL100098_t0;CHEMBL100098_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.sdf

Formula	C₁₇H₁₃N₃O₆S
MW	387.37
InChIKey	ASCLGBCMRAJHLB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.768
PSA	153.54
MR	96.4104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.83925
PM7_Total_Energy_ev	-4764.08468
PM7_Electronic_Energy_ev	-33074.41278
PM7_Dipole_Debye	4.29121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-2.033
PM7_COSMO_Area_square_ang	377.79
PM7_COSMO_Volue_cubic_ang	421.71
PM7_Electron_Affinity_ev	2.033
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-5.8225
PM7_Electronigativity_ev	5.8225
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	4.473084344900383
OPENEYE_Name	(~{E})-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynehydroxamic acid
SMILES	C(#CC=CC(=O)NO)c1cccc(c1)NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	ONC(=O)/C=C/C#Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)[N](=O)O
InChI	1/C17H13N3O6S/c21-17(18-22)7-2-1-4-13-5-3-6-14(12-13)19-27(25,26)16-10-8-15(9-11-16)20(23)24/h2-3,5-12,19,22H,(H,18,21)/f/h18H
InChI_3D	1S/C17H14N3O6S/c21-17(18-22)7-2-1-4-13-5-3-6-14(12-13)19-27(25,26)16-10-8-15(9-11-16)20(23)24/h2-3,5-12,19,22H,(H,18,21)(H,23,24)/b7-2+
AuxInfo	1/1/N:2,15,3,1,4,5,16,6,7,8,9,10,11,12,13,14,17,19,18,20,22,26,21,23,24,25,27/E:(8,9)(10,11)(23,24)(25,26)/F:m/E:m/CRV:20.5,27.6/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;;s1s4d10;d5s10;s6d7;s8d9;s2;w15;s16;s12;s17;s13;s20;d17;d20;;;s19;s14s18d24d25;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s19;s26;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;-.8675,1.5027,0;-2.6085,6.2681,0;-3.476,4.7656,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;3.4634,-1.0063,0;4.3301,-.5075,0;5.1954,-1.0088,0;0,3.7604,0;6.0622,-.51,0;-4.3391,6.2656,0;-5.2052,5.7656,0;5.194,-2.0088,0;-4.3391,7.2656,0;-.366,5.1264,0;-1.366,3.3944,0;6.9275,-1.0113,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;3.4627,-1.5063,0;4.3309,-.0075,0;.433,4.0104,0;6.0629,-.01,0;7.3609,-.7619,0;
Duplicates	CHEMBL100098_t0;CHEMBL100098_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.sdf