CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188494 (2530482)

Formula C₁₅H₁₆N₂O₃S

MW 304.36

InChIKey CNIHDIBSXLPWAV-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.873

PSA 97.64

MR 81.2646

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.48321

PM7_Total_Energy_ev -3492.91047

PM7_Electronic_Energy_ev -23114.16783

PM7_Dipole_Debye 6.91536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 322.23

PM7_COSMO_Volue_cubic_ang 346.61

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 2.8963544776119403

OPENEYE_Name 3-[(3-oxo-3-phenyl-propyl)amino]benzenesulfonamide

SMILES c1ccc(cc1)C(=O)CCNc2cccc(c2)S(=O)(=O)N

Canonical_SMILES O=C(c1ccccc1)CCNc1cccc(c1)S(=O)(=O)N

InChI 1/C15H16N2O3S/c16-21(19,20)14-8-4-7-13(11-14)17-10-9-15(18)12-5-2-1-3-6-12/h1-8,11,17H,9-10H2,(H2,16,19,20)/f/h16H2

InChI_3D 1S/C15H16N2O3S/c16-21(19,20)14-8-4-7-13(11-14)17-10-9-15(18)12-5-2-1-3-6-12/h1-8,11,17H,9-10H2,(H2,16,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,16,17,18,19,20,21/E:(2,3)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:37nCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;s13;s14;;s11s15;d13;;;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.1991,4.0129,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3309,4.5092,0;-5.2006,3.0077,0;-3.4656,3.0052,0;0,2.0104,0;-3.4641,4.0104,0;-4.3338,2.4988,0;0,3.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.3367,.4988,0;-2.5981,4.5104,0;.866,3.5104,0;-5.3352,1.5002,0;-3.3352,1.4973,0;-4.3352,1.4988,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6314,4.2642,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3302,5.0092,0;-5.6347,2.7596,0;-3.0322,2.7558,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.7701,.2494,0;-3.904,.2481,0;-2.5981,5.0104,0;

Duplicates CHEMBL5188494

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188494.sdf

Formula	C₁₅H₁₆N₂O₃S
MW	304.36
InChIKey	CNIHDIBSXLPWAV-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.873
PSA	97.64
MR	81.2646
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.48321
PM7_Total_Energy_ev	-3492.91047
PM7_Electronic_Energy_ev	-23114.16783
PM7_Dipole_Debye	6.91536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	322.23
PM7_COSMO_Volue_cubic_ang	346.61
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	2.8963544776119403
OPENEYE_Name	3-[(3-oxo-3-phenyl-propyl)amino]benzenesulfonamide
SMILES	c1ccc(cc1)C(=O)CCNc2cccc(c2)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccccc1)CCNc1cccc(c1)S(=O)(=O)N
InChI	1/C15H16N2O3S/c16-21(19,20)14-8-4-7-13(11-14)17-10-9-15(18)12-5-2-1-3-6-12/h1-8,11,17H,9-10H2,(H2,16,19,20)/f/h16H2
InChI_3D	1S/C15H16N2O3S/c16-21(19,20)14-8-4-7-13(11-14)17-10-9-15(18)12-5-2-1-3-6-12/h1-8,11,17H,9-10H2,(H2,16,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,16,17,18,19,20,21/E:(2,3)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:37nCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;s13;s14;;s11s15;d13;;;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.1991,4.0129,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3309,4.5092,0;-5.2006,3.0077,0;-3.4656,3.0052,0;0,2.0104,0;-3.4641,4.0104,0;-4.3338,2.4988,0;0,3.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.3367,.4988,0;-2.5981,4.5104,0;.866,3.5104,0;-5.3352,1.5002,0;-3.3352,1.4973,0;-4.3352,1.4988,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6314,4.2642,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3302,5.0092,0;-5.6347,2.7596,0;-3.0322,2.7558,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.7701,.2494,0;-3.904,.2481,0;-2.5981,5.0104,0;
Duplicates	CHEMBL5188494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188494.sdf