CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198175_t1 (2541090)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey KCCVMXZDTSCVME-LPDQZMHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

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 3.67

logP 5.851

PSA 110.11

MR 113.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.49122

PM7_Total_Energy_ev -4482.97347

PM7_Electronic_Energy_ev -36454.56536

PM7_Dipole_Debye 3.11894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 395.17

PM7_COSMO_Volue_cubic_ang 468.82

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 3.1293010714285714

OPENEYE_Name 2,3-dimethyl-4-[4-[5-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3cn[nH]c3c4ccncc4

Canonical_SMILES Cc1c(ccc(c1C)S(=O)(=O)N)c1ccc(cc1)c1cn[nH]c1c1ccncc1

InChI 1/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h26H,23H2

InChI_3D 1S/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,15,14,16,19,20,26,23,25,24,27,28,29/E:(3,4)(5,6)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s8;;s1d2;s3d4;s5s12;s7d8;s11s13;d14;s17;s6d18;s15d16;s17;s18;s9d10;s20;d11s24;;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s26;s26;/rC:-4.1822,-1.4048,0;-3.6463,.2453,0;-3.2262,-1.7153,0;-2.6902,-.0652,0;-5.5437,.8616,0;-6.4997,1.1722,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5006,-2.5382,0;-4.3874,-.426,0;-2.4753,-1.0471,0;-5.3385,-.1171,0;;-.8109,-1.5877,0;-6.0797,-.7885,0;-7.0357,-.478,0;-7.2506,.5039,0;0,-1,0;-5.7131,-2.4997,0;-8.3326,-1.6529,0;0,2.0104,0;.811,-1.5877,0;.4998,-2.5429,0;-9.1528,1.1218,0;-7.8927,1.7639,0;-8.5106,-.1383,0;-8.2017,.8128,0;-4.5543,-1.7389,0;-3.751,.7343,0;-3.1236,-2.2047,0;-2.3197,.2705,0;-5.1717,1.1957,0;-6.6023,1.6615,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7951,-2.9423,0;-6.2021,-2.6044,0;-5.2242,-2.395,0;-5.6084,-2.9886,0;-8.6683,-1.2824,0;-7.9969,-2.0235,0;-8.7032,-1.9886,0;1.2865,-1.4331,0;-9.2568,1.6108,0;-9.5243,.7872,0;

Duplicates CHEMBL5198175_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t1.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	KCCVMXZDTSCVME-LPDQZMHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
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	3.67
logP	5.851
PSA	110.11
MR	113.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.49122
PM7_Total_Energy_ev	-4482.97347
PM7_Electronic_Energy_ev	-36454.56536
PM7_Dipole_Debye	3.11894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	395.17
PM7_COSMO_Volue_cubic_ang	468.82
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	3.1293010714285714
OPENEYE_Name	2,3-dimethyl-4-[4-[5-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3cn[nH]c3c4ccncc4
Canonical_SMILES	Cc1c(ccc(c1C)S(=O)(=O)N)c1ccc(cc1)c1cn[nH]c1c1ccncc1
InChI	1/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h26H,23H2
InChI_3D	1S/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,15,14,16,19,20,26,23,25,24,27,28,29/E:(3,4)(5,6)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s8;;s1d2;s3d4;s5s12;s7d8;s11s13;d14;s17;s6d18;s15d16;s17;s18;s9d10;s20;d11s24;;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s26;s26;/rC:-4.1822,-1.4048,0;-3.6463,.2453,0;-3.2262,-1.7153,0;-2.6902,-.0652,0;-5.5437,.8616,0;-6.4997,1.1722,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5006,-2.5382,0;-4.3874,-.426,0;-2.4753,-1.0471,0;-5.3385,-.1171,0;;-.8109,-1.5877,0;-6.0797,-.7885,0;-7.0357,-.478,0;-7.2506,.5039,0;0,-1,0;-5.7131,-2.4997,0;-8.3326,-1.6529,0;0,2.0104,0;.811,-1.5877,0;.4998,-2.5429,0;-9.1528,1.1218,0;-7.8927,1.7639,0;-8.5106,-.1383,0;-8.2017,.8128,0;-4.5543,-1.7389,0;-3.751,.7343,0;-3.1236,-2.2047,0;-2.3197,.2705,0;-5.1717,1.1957,0;-6.6023,1.6615,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7951,-2.9423,0;-6.2021,-2.6044,0;-5.2242,-2.395,0;-5.6084,-2.9886,0;-8.6683,-1.2824,0;-7.9969,-2.0235,0;-8.7032,-1.9886,0;1.2865,-1.4331,0;-9.2568,1.6108,0;-9.5243,.7872,0;
Duplicates	CHEMBL5198175_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t1.sdf