CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188336_t0 (2530307)

Formula C₂₁H₁₈N₄O₂S

MW 390.46

InChIKey UTZZUELNWARHHF-HQOSXFPVNA-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 42.00478

PM7_Total_Energy_ev -4333.06101

PM7_Electronic_Energy_ev -34170.40727

PM7_Dipole_Debye 2.90096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 383.6

PM7_COSMO_Volue_cubic_ang 450.15

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.787296649220617

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

SMILES c1cc(ccc1c2cc(ccc2C)S(=O)(=O)N)c3c[nH]nc3c4ccncc4

Canonical_SMILES Cc1ccc(cc1c1ccc(cc1)c1c[nH]nc1c1ccncc1)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/h24H,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;d12s14;s5d16;s6d9;s15s17;s18;s10d11;d20;s12s23;;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;s25;s25;/rC:3.4688,-2.3792,0;2.9298,-.7301,0;2.5133,-2.6915,0;1.9744,-1.0423,0;7.0328,-1.2167,0;7.2415,-.2334,0;-.8675,.4975,0;.8675,.4975,0;5.5443,.1268,0;-.8675,1.5027,0;.8675,1.5027,0;.5017,-3.2879,0;3.6722,-1.4001,0;1.7613,-2.0246,0;;5.3356,-.8564,0;.8107,-2.3353,0;6.0809,-1.5232,0;6.4983,.4434,0;0,-1.75,0;5.8733,-2.5014,0;0,2.0104,0;-.8111,-2.3356,0;-.4999,-3.2907,0;6.9136,2.3998,0;7.6842,1.2139,0;5.7278,1.6292,0;6.706,1.4216,0;3.8414,-2.7126,0;3.0336,-.241,0;2.4117,-3.181,0;1.6032,-.7073,0;7.404,-1.5517,0;7.7175,-.0802,0;-1.3001,.2469,0;1.3001,.2469,0;5.1717,.4602,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7962,-3.6919,0;5.3842,-2.3976,0;6.3624,-2.6053,0;5.7694,-2.9905,0;-.7931,-3.6958,0;7.3891,2.5544,0;6.542,2.7342,0;

Duplicates CHEMBL5188336_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t0.sdf

Formula	C₂₁H₁₈N₄O₂S
MW	390.46
InChIKey	UTZZUELNWARHHF-HQOSXFPVNA-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	42.00478
PM7_Total_Energy_ev	-4333.06101
PM7_Electronic_Energy_ev	-34170.40727
PM7_Dipole_Debye	2.90096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	383.6
PM7_COSMO_Volue_cubic_ang	450.15
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.787296649220617
OPENEYE_Name	4-methyl-3-[4-[3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2cc(ccc2C)S(=O)(=O)N)c3c[nH]nc3c4ccncc4
Canonical_SMILES	Cc1ccc(cc1c1ccc(cc1)c1c[nH]nc1c1ccncc1)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/h24H,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;d12s14;s5d16;s6d9;s15s17;s18;s10d11;d20;s12s23;;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;s25;s25;/rC:3.4688,-2.3792,0;2.9298,-.7301,0;2.5133,-2.6915,0;1.9744,-1.0423,0;7.0328,-1.2167,0;7.2415,-.2334,0;-.8675,.4975,0;.8675,.4975,0;5.5443,.1268,0;-.8675,1.5027,0;.8675,1.5027,0;.5017,-3.2879,0;3.6722,-1.4001,0;1.7613,-2.0246,0;;5.3356,-.8564,0;.8107,-2.3353,0;6.0809,-1.5232,0;6.4983,.4434,0;0,-1.75,0;5.8733,-2.5014,0;0,2.0104,0;-.8111,-2.3356,0;-.4999,-3.2907,0;6.9136,2.3998,0;7.6842,1.2139,0;5.7278,1.6292,0;6.706,1.4216,0;3.8414,-2.7126,0;3.0336,-.241,0;2.4117,-3.181,0;1.6032,-.7073,0;7.404,-1.5517,0;7.7175,-.0802,0;-1.3001,.2469,0;1.3001,.2469,0;5.1717,.4602,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7962,-3.6919,0;5.3842,-2.3976,0;6.3624,-2.6053,0;5.7694,-2.9905,0;-.7931,-3.6958,0;7.3891,2.5544,0;6.542,2.7342,0;
Duplicates	CHEMBL5188336_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188336_t0.sdf