CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195261 (2537956)

Formula C₂₀H₁₉N₃O₄S

MW 397.45

InChIKey XBXWXSOYJFFYSM-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

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 2.41

logP 4.5575

PSA 126.74

MR 105.263

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.43228

PM7_Total_Energy_ev -4628.31618

PM7_Electronic_Energy_ev -33391.66178

PM7_Dipole_Debye 5.19277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 409.67

PM7_COSMO_Volue_cubic_ang 447.73

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 3.362228208386277

OPENEYE_Name 4-[[[3-(2-naphthyl)-3-oxo-propyl]amino]carbamoyl]benzenesulfonamide

SMILES c1ccc2cc(ccc2c1)C(=O)CCNNC(=O)c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)CCNNC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C20H19N3O4S/c21-28(26,27)18-9-7-15(8-10-18)20(25)23-22-12-11-19(24)17-6-5-14-3-1-2-4-16(14)13-17/h1-10,13,22H,11-12H2,(H,23,25)(H2,21,26,27)/f/h23H,21H2

InChI_3D 1S/C20H19N3O4S/c21-28(26,27)18-9-7-15(8-10-18)20(25)23-22-12-11-19(24)17-6-5-14-3-1-2-4-16(14)13-17/h1-10,13,22H,11-12H2,(H,23,25)(H2,21,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,12,14,13,15,16,17,18,21,23,22,24,25,26,27,28/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s6d11;s9d10;s15;s14;s17;s19;;s18;s20s22;d17;d18;;;s16s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.0669,7.5086,0;6.9348,6.0063,0;6.9373,8.0115,0;7.8052,6.5091,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.0701,6.5086,0;3.4735,1.0079,0;7.8109,7.5143,0;4.3394,1.5081,0;5.2042,6.0084,0;4.3391,2.5081,0;4.3389,3.5081,0;9.5427,8.5147,0;5.2045,5.0084,0;4.3386,4.5081,0;5.2056,1.0084,0;4.338,6.5081,0;8.1765,8.8804,0;9.177,7.1486,0;8.6768,8.0145,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6335,7.7579,0;6.9342,5.5063,0;6.9357,8.5115,0;8.2376,6.258,0;2.5999,2.0124,0;3.8391,2.508,0;4.8391,2.5083,0;3.8389,3.508,0;4.8389,3.5083,0;9.5425,9.0147,0;9.9757,8.2649,0;5.6376,4.7585,0;3.9055,4.758,0;

Duplicates CHEMBL5195261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195261.sdf

Formula	C₂₀H₁₉N₃O₄S
MW	397.45
InChIKey	XBXWXSOYJFFYSM-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
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	2.41
logP	4.5575
PSA	126.74
MR	105.263
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.43228
PM7_Total_Energy_ev	-4628.31618
PM7_Electronic_Energy_ev	-33391.66178
PM7_Dipole_Debye	5.19277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	409.67
PM7_COSMO_Volue_cubic_ang	447.73
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	3.362228208386277
OPENEYE_Name	4-[[[3-(2-naphthyl)-3-oxo-propyl]amino]carbamoyl]benzenesulfonamide
SMILES	c1ccc2cc(ccc2c1)C(=O)CCNNC(=O)c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)CCNNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C20H19N3O4S/c21-28(26,27)18-9-7-15(8-10-18)20(25)23-22-12-11-19(24)17-6-5-14-3-1-2-4-16(14)13-17/h1-10,13,22H,11-12H2,(H,23,25)(H2,21,26,27)/f/h23H,21H2
InChI_3D	1S/C20H19N3O4S/c21-28(26,27)18-9-7-15(8-10-18)20(25)23-22-12-11-19(24)17-6-5-14-3-1-2-4-16(14)13-17/h1-10,13,22H,11-12H2,(H,23,25)(H2,21,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,12,14,13,15,16,17,18,21,23,22,24,25,26,27,28/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s6d11;s9d10;s15;s14;s17;s19;;s18;s20s22;d17;d18;;;s16s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.0669,7.5086,0;6.9348,6.0063,0;6.9373,8.0115,0;7.8052,6.5091,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.0701,6.5086,0;3.4735,1.0079,0;7.8109,7.5143,0;4.3394,1.5081,0;5.2042,6.0084,0;4.3391,2.5081,0;4.3389,3.5081,0;9.5427,8.5147,0;5.2045,5.0084,0;4.3386,4.5081,0;5.2056,1.0084,0;4.338,6.5081,0;8.1765,8.8804,0;9.177,7.1486,0;8.6768,8.0145,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6335,7.7579,0;6.9342,5.5063,0;6.9357,8.5115,0;8.2376,6.258,0;2.5999,2.0124,0;3.8391,2.508,0;4.8391,2.5083,0;3.8389,3.508,0;4.8389,3.5083,0;9.5425,9.0147,0;9.9757,8.2649,0;5.6376,4.7585,0;3.9055,4.758,0;
Duplicates	CHEMBL5195261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195261.sdf