CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188336_t1 (2530308)

Formula C₂₁H₁₈N₄O₂S

MW 390.46

InChIKey UTZZUELNWARHHF-JEXGTGQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 5.5426

PSA 110.11

MR 108.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.7529

PM7_Total_Energy_ev -4333.06518

PM7_Electronic_Energy_ev -34245.2464

PM7_Dipole_Debye 4.32377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 384.04

PM7_COSMO_Volue_cubic_ang 452.09

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.130858096828047

OPENEYE_Name 4-methyl-3-[4-[5-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(ccc1c2cc(ccc2C)S(=O)(=O)N)c3cn[nH]c3c4ccncc4

Canonical_SMILES Cc1ccc(cc1c1ccc(cc1)c1cn[nH]c1c1ccncc1)S(=O)(=O)N

InChI 1/C21H18N4O2S/c1-14-2-7-18(28(22,26)27)12-19(14)15-3-5-16(6-4-15)20-13-24-25-21(20)17-8-10-23-11-9-17/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h25H,22H2

InChI_3D 1S/C21H18N4O2S/c1-14-2-7-18(28(22,26)27)12-19(14)15-3-5-16(6-4-15)20-13-24-25-21(20)17-8-10-23-11-9-17/h2-13H,1H3,(H,24,25)(H2,22,26,27)

AuxInfo 1/1/N:21,5,1,2,3,4,6,7,8,10,11,9,12,18,13,14,15,19,16,17,20,25,22,24,23,26,27,28/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;;s1d2;s3d4;s7d8;s9s13;s12s14;s5d16;s6d9;s15d17;s18;s10d11;s20;d12s23;;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;/rC:3.6463,.2453,0;4.1822,-1.4048,0;2.6902,-.0652,0;3.2262,-1.7153,0;7.7483,-.2488,0;7.9589,.7341,0;-.8675,.4975,0;.8675,.4975,0;6.2623,1.0975,0;-.8675,1.5027,0;.8675,1.5027,0;.5006,-2.5382,0;4.3874,-.426,0;2.4753,-1.0471,0;;6.0518,.1146,0;.8109,-1.5877,0;6.7959,-.5536,0;7.2169,1.4122,0;0,-1,0;6.5865,-1.5314,0;0,2.0104,0;-.811,-1.5877,0;-.4998,-2.5429,0;7.6358,3.3679,0;6.4485,2.5995,0;8.4042,2.1806,0;7.4264,2.3901,0;3.751,.7343,0;4.5543,-1.7389,0;2.3197,.2705,0;3.1236,-2.2047,0;8.1189,-.5845,0;8.4351,.8865,0;-1.3001,.2469,0;1.3001,.2469,0;5.8903,1.4315,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7951,-2.9423,0;6.0975,-1.4267,0;7.0754,-1.6361,0;6.4817,-2.0203,0;-1.2865,-1.4331,0;7.2648,3.703,0;8.1116,3.5216,0;

Duplicates CHEMBL5188336_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t1.sdf

Formula	C₂₁H₁₈N₄O₂S
MW	390.46
InChIKey	UTZZUELNWARHHF-JEXGTGQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	5.5426
PSA	110.11
MR	108.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.7529
PM7_Total_Energy_ev	-4333.06518
PM7_Electronic_Energy_ev	-34245.2464
PM7_Dipole_Debye	4.32377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	384.04
PM7_COSMO_Volue_cubic_ang	452.09
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.130858096828047
OPENEYE_Name	4-methyl-3-[4-[5-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2cc(ccc2C)S(=O)(=O)N)c3cn[nH]c3c4ccncc4
Canonical_SMILES	Cc1ccc(cc1c1ccc(cc1)c1cn[nH]c1c1ccncc1)S(=O)(=O)N
InChI	1/C21H18N4O2S/c1-14-2-7-18(28(22,26)27)12-19(14)15-3-5-16(6-4-15)20-13-24-25-21(20)17-8-10-23-11-9-17/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h25H,22H2
InChI_3D	1S/C21H18N4O2S/c1-14-2-7-18(28(22,26)27)12-19(14)15-3-5-16(6-4-15)20-13-24-25-21(20)17-8-10-23-11-9-17/h2-13H,1H3,(H,24,25)(H2,22,26,27)
AuxInfo	1/1/N:21,5,1,2,3,4,6,7,8,10,11,9,12,18,13,14,15,19,16,17,20,25,22,24,23,26,27,28/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;;s1d2;s3d4;s7d8;s9s13;s12s14;s5d16;s6d9;s15d17;s18;s10d11;s20;d12s23;;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;/rC:3.6463,.2453,0;4.1822,-1.4048,0;2.6902,-.0652,0;3.2262,-1.7153,0;7.7483,-.2488,0;7.9589,.7341,0;-.8675,.4975,0;.8675,.4975,0;6.2623,1.0975,0;-.8675,1.5027,0;.8675,1.5027,0;.5006,-2.5382,0;4.3874,-.426,0;2.4753,-1.0471,0;;6.0518,.1146,0;.8109,-1.5877,0;6.7959,-.5536,0;7.2169,1.4122,0;0,-1,0;6.5865,-1.5314,0;0,2.0104,0;-.811,-1.5877,0;-.4998,-2.5429,0;7.6358,3.3679,0;6.4485,2.5995,0;8.4042,2.1806,0;7.4264,2.3901,0;3.751,.7343,0;4.5543,-1.7389,0;2.3197,.2705,0;3.1236,-2.2047,0;8.1189,-.5845,0;8.4351,.8865,0;-1.3001,.2469,0;1.3001,.2469,0;5.8903,1.4315,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7951,-2.9423,0;6.0975,-1.4267,0;7.0754,-1.6361,0;6.4817,-2.0203,0;-1.2865,-1.4331,0;7.2648,3.703,0;8.1116,3.5216,0;
Duplicates	CHEMBL5188336_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t1.sdf