CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190695 (2532943)

Formula C₁₆H₁₇N₃O₄S

MW 347.39

InChIKey XLRZAKMJZKOOAW-HWHDIUAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.4043

PSA 126.74

MR 87.7568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.31542

PM7_Total_Energy_ev -4110.15401

PM7_Electronic_Energy_ev -27655.16013

PM7_Dipole_Debye 4.69002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 363.46

PM7_COSMO_Volue_cubic_ang 390.52

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 3.383236075641493

OPENEYE_Name 4-[[(3-oxo-3-phenyl-propyl)amino]carbamoyl]benzenesulfonamide

SMILES c1ccc(cc1)C(=O)CCNNC(=O)c2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)NNCCC(=O)c1ccccc1

InChI 1/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)16(21)19-18-11-10-15(20)12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,19,21)(H2,17,22,23)/f/h19H,17H2

InChI_3D 1S/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)16(21)19-18-11-10-15(20)12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,19,21)(H2,17,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,14,17,19,18,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s13;s15;;s14;s16s18;d13;d14;;;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,7.5079,0;-4.3316,7.5079,0;-2.5966,8.5131,0;-4.3316,8.5131,0;0,2.0104,0;-3.4641,7.0104,0;-3.4641,9.0208,0;0,3.0104,0;-3.4641,6.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,11.0208,0;-2.5981,5.5104,0;-2.5981,4.5104,0;.866,3.5104,0;-4.3301,5.5104,0;-2.4641,10.0208,0;-4.4641,10.0208,0;-3.4641,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,7.2573,0;-4.7643,7.2573,0;-2.1629,8.7618,0;-4.7653,8.7618,0;-1.116,3.0774,0;-.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.0311,11.2708,0;-3.8971,11.2708,0;-2.1651,5.7604,0;-3.0311,4.2604,0;

Duplicates CHEMBL5190695

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190695.sdf

Formula	C₁₆H₁₇N₃O₄S
MW	347.39
InChIKey	XLRZAKMJZKOOAW-HWHDIUAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.4043
PSA	126.74
MR	87.7568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.31542
PM7_Total_Energy_ev	-4110.15401
PM7_Electronic_Energy_ev	-27655.16013
PM7_Dipole_Debye	4.69002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	363.46
PM7_COSMO_Volue_cubic_ang	390.52
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	3.383236075641493
OPENEYE_Name	4-[[(3-oxo-3-phenyl-propyl)amino]carbamoyl]benzenesulfonamide
SMILES	c1ccc(cc1)C(=O)CCNNC(=O)c2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)NNCCC(=O)c1ccccc1
InChI	1/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)16(21)19-18-11-10-15(20)12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,19,21)(H2,17,22,23)/f/h19H,17H2
InChI_3D	1S/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)16(21)19-18-11-10-15(20)12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,19,21)(H2,17,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,14,17,19,18,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s13;s15;;s14;s16s18;d13;d14;;;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,7.5079,0;-4.3316,7.5079,0;-2.5966,8.5131,0;-4.3316,8.5131,0;0,2.0104,0;-3.4641,7.0104,0;-3.4641,9.0208,0;0,3.0104,0;-3.4641,6.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,11.0208,0;-2.5981,5.5104,0;-2.5981,4.5104,0;.866,3.5104,0;-4.3301,5.5104,0;-2.4641,10.0208,0;-4.4641,10.0208,0;-3.4641,10.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,7.2573,0;-4.7643,7.2573,0;-2.1629,8.7618,0;-4.7653,8.7618,0;-1.116,3.0774,0;-.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.0311,11.2708,0;-3.8971,11.2708,0;-2.1651,5.7604,0;-3.0311,4.2604,0;
Duplicates	CHEMBL5190695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190695.sdf