CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100035_t1 (38)

Formula C₁₆H₁₆N₂O₄S

MW 332.37

InChIKey JFLBQGDICCMJKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.1128

PSA 101.05

MR 87.8807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.73969

PM7_Total_Energy_ev -3908.71046

PM7_Electronic_Energy_ev -27877.23184

PM7_Dipole_Debye 5.10171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -1.946

PM7_COSMO_Area_square_ang 323.35

PM7_COSMO_Volue_cubic_ang 391.46

PM7_Electron_Affinity_ev 1.946

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.649

PM7_Electronigativity_ev 5.649

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 4.308830812854442

OPENEYE_Name (2~{S})-3-[4-(benzenesulfonamido)phenyl]-2-methyl-~{N}-oxo-propanamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC(C(=O)N=O)C

Canonical_SMILES C[C@H](C(=O)N=O)Cc1ccc(cc1)NS(=O)(=O)c1ccccc1

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/h2-10,12,18H,11H2,1H3

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/h2-10,12,18H,11H2,1H3/t12-/m0/s1

AuxInfo 1/0/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)/CRV:23.6/rA:39cCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s13;s14;s14;s11;s15;d15;;;d18;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s16;s17;/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;4.1226,6.3906,0;4.9887,6.8906,0;4.4887,7.7566,0;5.8547,7.3906,0;0,4.0104,0;3.4887,7.7566,0;4.9887,8.6227,0;-1,3.0104,0;1,3.0104,0;2.9887,8.6227,0;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;3.8726,6.8236,0;4.3726,5.9576,0;5.2387,6.4576,0;5.6047,7.8236,0;6.1047,6.9576,0;6.2877,7.6406,0;-.433,4.2604,0;

Duplicates CHEMBL100035_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t1.sdf

Formula	C₁₆H₁₆N₂O₄S
MW	332.37
InChIKey	JFLBQGDICCMJKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.1128
PSA	101.05
MR	87.8807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.73969
PM7_Total_Energy_ev	-3908.71046
PM7_Electronic_Energy_ev	-27877.23184
PM7_Dipole_Debye	5.10171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-1.946
PM7_COSMO_Area_square_ang	323.35
PM7_COSMO_Volue_cubic_ang	391.46
PM7_Electron_Affinity_ev	1.946
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.649
PM7_Electronigativity_ev	5.649
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	4.308830812854442
OPENEYE_Name	(2~{S})-3-[4-(benzenesulfonamido)phenyl]-2-methyl-~{N}-oxo-propanamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC(C(=O)N=O)C
Canonical_SMILES	C[C@H](C(=O)N=O)Cc1ccc(cc1)NS(=O)(=O)c1ccccc1
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/h2-10,12,18H,11H2,1H3
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/h2-10,12,18H,11H2,1H3/t12-/m0/s1
AuxInfo	1/0/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)/CRV:23.6/rA:39cCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s13;s14;s14;s11;s15;d15;;;d18;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s16;s17;/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;4.1226,6.3906,0;4.9887,6.8906,0;4.4887,7.7566,0;5.8547,7.3906,0;0,4.0104,0;3.4887,7.7566,0;4.9887,8.6227,0;-1,3.0104,0;1,3.0104,0;2.9887,8.6227,0;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;3.8726,6.8236,0;4.3726,5.9576,0;5.2387,6.4576,0;5.6047,7.8236,0;6.1047,6.9576,0;6.2877,7.6406,0;-.433,4.2604,0;
Duplicates	CHEMBL100035_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100035_t1.sdf