CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186425 (2528278)

Formula C₂₁H₁₇N₃O₅S

MW 423.44

InChIKey KRTHIYOVHKHROV-HRCHMLQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.3348

PSA 143.81

MR 110.872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.21557

PM7_Total_Energy_ev -5020.145

PM7_Electronic_Energy_ev -38241.48102

PM7_Dipole_Debye 3.83894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -1.58

PM7_COSMO_Area_square_ang 415.66

PM7_COSMO_Volue_cubic_ang 462.04

PM7_Electron_Affinity_ev 1.58

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.468

PM7_Electronigativity_ev 5.468

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.8450390946502058

OPENEYE_Name ~{N}-[2-[2-oxo-2-(4-sulfamoylanilino)acetyl]phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2ccccc2C(=O)C(=O)Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES O=C(C(=O)c1ccccc1NC(=O)c1ccccc1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C21H17N3O5S/c22-30(28,29)16-12-10-15(11-13-16)23-21(27)19(25)17-8-4-5-9-18(17)24-20(26)14-6-2-1-3-7-14/h1-13H,(H,23,27)(H,24,26)(H2,22,28,29)/f/h23-24H,22H2

InChI_3D 1S/C21H17N3O5S/c22-30(28,29)16-12-10-15(11-13-16)23-21(27)19(25)17-8-4-5-9-18(17)24-20(26)14-6-2-1-3-7-14/h1-13H,(H,23,27)(H,24,26)(H2,22,28,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,18,15,17,19,20,21,22,24,23,25,26,27,28,29,30/E:(2,3)(6,7)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;s10d11;d9s15;s12d13;s15;s14;s19;;s17s20;s16s21;d19;d20;d21;;;s18s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.866,6.5208,0;.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0233,0;.0015,5.0181,0;-5.1918,6.0283,0;-6.0637,4.5283,0;-6.0608,6.5335,0;-6.9327,5.0335,0;0,2.0104,0;-1.7335,5.0181,0;-5.1976,5.0283,0;-.866,4.5104,0;-6.9357,6.0387,0;-2.601,4.5207,0;0,3.0104,0;-3.4656,5.0232,0;-8.6648,7.0438,0;-.866,3.5104,0;-4.3331,4.5258,0;-2.604,3.5207,0;.866,3.5104,0;-3.4626,6.0232,0;-7.2977,7.4058,0;-8.3028,5.6767,0;-7.8002,6.5412,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.866,7.0208,0;.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.2739,0;.4352,4.7694,0;-4.7577,6.2764,0;-6.0644,4.0283,0;-6.0579,7.0335,0;-7.3657,4.7835,0;-8.6633,7.5438,0;-9.0985,6.795,0;-1.299,3.2604,0;-4.3345,4.0258,0;

Duplicates CHEMBL5186425

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186425.sdf

Formula	C₂₁H₁₇N₃O₅S
MW	423.44
InChIKey	KRTHIYOVHKHROV-HRCHMLQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.3348
PSA	143.81
MR	110.872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.21557
PM7_Total_Energy_ev	-5020.145
PM7_Electronic_Energy_ev	-38241.48102
PM7_Dipole_Debye	3.83894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-1.58
PM7_COSMO_Area_square_ang	415.66
PM7_COSMO_Volue_cubic_ang	462.04
PM7_Electron_Affinity_ev	1.58
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.468
PM7_Electronigativity_ev	5.468
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.8450390946502058
OPENEYE_Name	~{N}-[2-[2-oxo-2-(4-sulfamoylanilino)acetyl]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccccc2C(=O)C(=O)Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	O=C(C(=O)c1ccccc1NC(=O)c1ccccc1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C21H17N3O5S/c22-30(28,29)16-12-10-15(11-13-16)23-21(27)19(25)17-8-4-5-9-18(17)24-20(26)14-6-2-1-3-7-14/h1-13H,(H,23,27)(H,24,26)(H2,22,28,29)/f/h23-24H,22H2
InChI_3D	1S/C21H17N3O5S/c22-30(28,29)16-12-10-15(11-13-16)23-21(27)19(25)17-8-4-5-9-18(17)24-20(26)14-6-2-1-3-7-14/h1-13H,(H,23,27)(H,24,26)(H2,22,28,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,18,15,17,19,20,21,22,24,23,25,26,27,28,29,30/E:(2,3)(6,7)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;s10d11;d9s15;s12d13;s15;s14;s19;;s17s20;s16s21;d19;d20;d21;;;s18s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.866,6.5208,0;.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0233,0;.0015,5.0181,0;-5.1918,6.0283,0;-6.0637,4.5283,0;-6.0608,6.5335,0;-6.9327,5.0335,0;0,2.0104,0;-1.7335,5.0181,0;-5.1976,5.0283,0;-.866,4.5104,0;-6.9357,6.0387,0;-2.601,4.5207,0;0,3.0104,0;-3.4656,5.0232,0;-8.6648,7.0438,0;-.866,3.5104,0;-4.3331,4.5258,0;-2.604,3.5207,0;.866,3.5104,0;-3.4626,6.0232,0;-7.2977,7.4058,0;-8.3028,5.6767,0;-7.8002,6.5412,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.866,7.0208,0;.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.2739,0;.4352,4.7694,0;-4.7577,6.2764,0;-6.0644,4.0283,0;-6.0579,7.0335,0;-7.3657,4.7835,0;-8.6633,7.5438,0;-9.0985,6.795,0;-1.299,3.2604,0;-4.3345,4.0258,0;
Duplicates	CHEMBL5186425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186425.sdf