CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100211_t1 (235)

Formula C₂₁H₁₈N₂O₄S

MW 394.44

InChIKey LBFQIQIWBZLVHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

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 4.23

logP 5.8808

PSA 101.05

MR 110.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.32452

PM7_Total_Energy_ev -4549.15585

PM7_Electronic_Energy_ev -36222.80325

PM7_Dipole_Debye 5.99739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -2.018

PM7_COSMO_Area_square_ang 379.92

PM7_COSMO_Volue_cubic_ang 460.23

PM7_Electron_Affinity_ev 2.018

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 6.82

PM7_Global_Hardness_ev 3.41

PM7_Global_Softness_ev 0.2932551319648094

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -0.8525

PM7_Electrophilicity_ev 4.3201149560117305

OPENEYE_Name (~{E})-5-[3-(benzenesulfonamido)-2-naphthyl]-~{N}-oxo-pent-4-enamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2cc3ccccc3cc2C=CCCC(=O)N=O

Canonical_SMILES O=NC(=O)CC/C=C/c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1

InChI 1/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-6,8-12,14-15,23H,7,13H2

InChI_3D 1S/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-6,8-12,14-15,23H,7,13H2/b10-6+

AuxInfo 1/0/N:1,4,5,2,3,18,19,6,7,17,8,9,20,10,11,12,13,14,16,15,21,23,22,24,27,25,26,28/E:(2,3)(11,12)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6s10;d7s11s12;d10;d11s14;d8s9;s14;w17;s18;s19;s20;s15;s21;d21;;;d23;s16s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s22;/rC:4.9877,5.8937,0;;0,1.0057,0;5.8554,5.3964,0;4.1204,5.396,0;.8679,-.4978,0;.8679,1.5135,0;5.8556,4.3912,0;4.1206,4.3908,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.9883,3.8833,0;4.3408,-.4979,0;4.3407,-1.4979,0;5.2066,-1.998,0;6.0726,-2.4981,0;6.9386,-2.9982,0;4.9888,1.8833,0;6.9384,-3.9982,0;7.8046,-2.4983,0;5.9885,2.8836,0;3.9885,2.883,0;7.8044,-4.4983,0;4.9885,2.8833,0;4.9876,6.3937,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2879,5.6472,0;3.6876,5.6465,0;.8677,-.9978,0;.8679,2.0135,0;6.2894,4.1426,0;3.6869,4.1419,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7738,-.248,0;3.9076,-1.7479,0;4.9566,-2.431,0;5.4567,-1.565,0;5.8225,-2.9311,0;6.3226,-2.0651,0;5.4219,1.6334,0;

Duplicates CHEMBL100211_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.sdf

Formula	C₂₁H₁₈N₂O₄S
MW	394.44
InChIKey	LBFQIQIWBZLVHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
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	4.23
logP	5.8808
PSA	101.05
MR	110.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.32452
PM7_Total_Energy_ev	-4549.15585
PM7_Electronic_Energy_ev	-36222.80325
PM7_Dipole_Debye	5.99739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-2.018
PM7_COSMO_Area_square_ang	379.92
PM7_COSMO_Volue_cubic_ang	460.23
PM7_Electron_Affinity_ev	2.018
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	6.82
PM7_Global_Hardness_ev	3.41
PM7_Global_Softness_ev	0.2932551319648094
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-0.8525
PM7_Electrophilicity_ev	4.3201149560117305
OPENEYE_Name	(~{E})-5-[3-(benzenesulfonamido)-2-naphthyl]-~{N}-oxo-pent-4-enamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cc3ccccc3cc2C=CCCC(=O)N=O
Canonical_SMILES	O=NC(=O)CC/C=C/c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
InChI	1/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-6,8-12,14-15,23H,7,13H2
InChI_3D	1S/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-6,8-12,14-15,23H,7,13H2/b10-6+
AuxInfo	1/0/N:1,4,5,2,3,18,19,6,7,17,8,9,20,10,11,12,13,14,16,15,21,23,22,24,27,25,26,28/E:(2,3)(11,12)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6s10;d7s11s12;d10;d11s14;d8s9;s14;w17;s18;s19;s20;s15;s21;d21;;;d23;s16s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s22;/rC:4.9877,5.8937,0;;0,1.0057,0;5.8554,5.3964,0;4.1204,5.396,0;.8679,-.4978,0;.8679,1.5135,0;5.8556,4.3912,0;4.1206,4.3908,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.9883,3.8833,0;4.3408,-.4979,0;4.3407,-1.4979,0;5.2066,-1.998,0;6.0726,-2.4981,0;6.9386,-2.9982,0;4.9888,1.8833,0;6.9384,-3.9982,0;7.8046,-2.4983,0;5.9885,2.8836,0;3.9885,2.883,0;7.8044,-4.4983,0;4.9885,2.8833,0;4.9876,6.3937,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2879,5.6472,0;3.6876,5.6465,0;.8677,-.9978,0;.8679,2.0135,0;6.2894,4.1426,0;3.6869,4.1419,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7738,-.248,0;3.9076,-1.7479,0;4.9566,-2.431,0;5.4567,-1.565,0;5.8225,-2.9311,0;6.3226,-2.0651,0;5.4219,1.6334,0;
Duplicates	CHEMBL100211_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.sdf