CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100035_t0 (37)

Formula C₁₆H₁₆N₂O₄S

MW 332.37

InChIKey RCHSCTGFXSOIJV-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.9408

PSA 103.88

MR 86.9919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.50798

PM7_Total_Energy_ev -3909.54055

PM7_Electronic_Energy_ev -27735.66444

PM7_Dipole_Debye 5.10838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 322.25

PM7_COSMO_Volue_cubic_ang 384.61

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.971504359625823

OPENEYE_Name (~{E})-3-[4-(benzenesulfonamido)phenyl]-2-methyl-prop-2-enehydroxamic acid

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C=C(C(=O)NO)C

Canonical_SMILES ONC(=O)/C(=C/c1ccc(cc1)NS(=O)(=O)c1ccccc1)/C

InChI 1/C16H16N2O4S/c1-12(16(19)17-20)11-13-7-9-14(10-8-13)18-23(21,22)15-5-3-2-4-6-15/h2-11,18,20H,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H16N2O4S/c1-12(16(19)17-20)11-13-7-9-14(10-8-13)18-23(21,22)15-5-3-2-4-6-15/h2-11,18,20H,1H3,(H,17,19)/b12-11+

AuxInfo 1/1/N:16,1,2,3,8,9,4,5,6,7,13,14,10,11,12,15,18,17,19,22,20,21,23/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s14;s14;s11;s15;d15;;;s18;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;-.8675,1.5027,0;.8675,1.5027,0;3.2566,5.8906,0;1.5155,4.8854,0;0,2.0104,0;4.7721,6.7656,0;4.7721,7.7656,0;5.6382,8.2656,0;3.9061,8.2656,0;0,4.0104,0;6.5042,7.7656,0;5.6382,9.2656,0;-1,3.0104,0;1,3.0104,0;7.3702,8.2656,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2052,6.5156,0;4.1561,8.6986,0;3.6561,7.8326,0;3.4731,8.5156,0;-.433,4.2604,0;6.5042,7.2656,0;7.8032,8.0156,0;

Duplicates CHEMBL100035_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t0.sdf

Formula	C₁₆H₁₆N₂O₄S
MW	332.37
InChIKey	RCHSCTGFXSOIJV-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.9408
PSA	103.88
MR	86.9919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.50798
PM7_Total_Energy_ev	-3909.54055
PM7_Electronic_Energy_ev	-27735.66444
PM7_Dipole_Debye	5.10838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	322.25
PM7_COSMO_Volue_cubic_ang	384.61
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.971504359625823
OPENEYE_Name	(~{E})-3-[4-(benzenesulfonamido)phenyl]-2-methyl-prop-2-enehydroxamic acid
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C=C(C(=O)NO)C
Canonical_SMILES	ONC(=O)/C(=C/c1ccc(cc1)NS(=O)(=O)c1ccccc1)/C
InChI	1/C16H16N2O4S/c1-12(16(19)17-20)11-13-7-9-14(10-8-13)18-23(21,22)15-5-3-2-4-6-15/h2-11,18,20H,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H16N2O4S/c1-12(16(19)17-20)11-13-7-9-14(10-8-13)18-23(21,22)15-5-3-2-4-6-15/h2-11,18,20H,1H3,(H,17,19)/b12-11+
AuxInfo	1/1/N:16,1,2,3,8,9,4,5,6,7,13,14,10,11,12,15,18,17,19,22,20,21,23/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s14;s14;s11;s15;d15;;;s18;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;-.8675,1.5027,0;.8675,1.5027,0;3.2566,5.8906,0;1.5155,4.8854,0;0,2.0104,0;4.7721,6.7656,0;4.7721,7.7656,0;5.6382,8.2656,0;3.9061,8.2656,0;0,4.0104,0;6.5042,7.7656,0;5.6382,9.2656,0;-1,3.0104,0;1,3.0104,0;7.3702,8.2656,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2052,6.5156,0;4.1561,8.6986,0;3.6561,7.8326,0;3.4731,8.5156,0;-.433,4.2604,0;6.5042,7.2656,0;7.8032,8.0156,0;
Duplicates	CHEMBL100035_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t0.sdf