CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195712_t1 (2538444)

Formula C₂₇H₃₁N₅O₃S

MW 505.63

InChIKey ZKVUTNULAWNCEU-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.77

logP 6.0549

PSA 116.43

MR 143.337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.00651

PM7_Total_Energy_ev -5726.60566

PM7_Electronic_Energy_ev -51747.75181

PM7_Dipole_Debye 12.61486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -1.538

PM7_COSMO_Area_square_ang 521.03

PM7_COSMO_Volue_cubic_ang 604.22

PM7_Electron_Affinity_ev 1.538

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 3.546204917411729

OPENEYE_Name ~{N}-[[4-(diethylamino)phenyl]methyl]-5-(4-isopropylsulfonylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-3-carboxamide

SMILES c1cc(ccc1c2cc3c([nH]nc3nc2)C(=O)NCc4ccc(cc4)N(CC)CC)S(=O)(=O)C(C)C

Canonical_SMILES CCN(c1ccc(cc1)CNC(=O)c1[nH]nc2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)CC

InChI 1/C27H31N5O3S/c1-5-32(6-2)22-11-7-19(8-12-22)16-29-27(33)25-24-15-21(17-28-26(24)31-30-25)20-9-13-23(14-10-20)36(34,35)18(3)4/h7-15,17-18H,5-6,16H2,1-4H3,(H,29,33)(H,28,30,31)/f/h29-30H

InChI_3D 1S/C27H31N5O3S/c1-5-32(6-2)22-11-7-19(8-12-22)16-29-27(33)25-24-15-21(17-28-26(24)31-30-25)20-9-13-23(14-10-20)36(34,35)18(3)4/h7-15,17-18H,5-6,16H2,1-4H3,(H,29,33)(H,28,30,31)

AuxInfo 1/1/N:20,21,22,23,25,26,3,4,1,2,5,6,7,8,9,24,10,27,14,12,13,15,16,11,17,18,19,28,31,29,30,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)/F:m/E:m/CRV:36.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;s9;s1d2;d9s10s12;s3d4;s5d6;s7d8;d11;s11;s17;;;;;s14;s20;s21;s22s23;d10s18;s17;d18s29;s19s24;s15s25s26;d19;;;s16s27d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s31;/rC:-.8675,2.5033,0;-1.7306,.9982,0;3.9306,5.1181,0;2.2806,5.6544,0;4.2413,6.0741,0;2.5912,6.6103,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.9518,4.9131,0;3.5732,6.8251,0;-2.6115,2.5034,0;2.6938,1.3168,0;1.736,-.0013,0;3.0029,2.2678,0;5.8385,8.1919,0;2.544,9.2625,0;-5.2139,3.9958,0;-4.8439,2.6309,0;2.6428,3.9621,0;4.8604,7.984,0;3.2131,8.5193,0;-4.3464,3.4984,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;2.3337,3.011,0;3.8822,7.7761,0;3.981,2.4757,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;4.2646,4.7461,0;1.7916,5.5497,0;4.7307,6.1766,0;2.2556,6.9809,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;5.9425,7.7028,0;5.7346,8.681,0;6.3276,8.2958,0;2.9156,9.597,0;2.1724,8.9279,0;2.2094,9.6341,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;3.1183,3.8075,0;2.1673,4.1166,0;4.7564,8.4731,0;4.9643,7.4949,0;2.8415,8.1847,0;3.5847,8.8539,0;-4.0977,3.9321,0;3.7858,.5022,0;1.8447,2.9071,0;

Duplicates CHEMBL5195712_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195712_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195712_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195712_t1.sdf

Formula	C₂₇H₃₁N₅O₃S
MW	505.63
InChIKey	ZKVUTNULAWNCEU-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.77
logP	6.0549
PSA	116.43
MR	143.337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.00651
PM7_Total_Energy_ev	-5726.60566
PM7_Electronic_Energy_ev	-51747.75181
PM7_Dipole_Debye	12.61486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-1.538
PM7_COSMO_Area_square_ang	521.03
PM7_COSMO_Volue_cubic_ang	604.22
PM7_Electron_Affinity_ev	1.538
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	3.546204917411729
OPENEYE_Name	~{N}-[[4-(diethylamino)phenyl]methyl]-5-(4-isopropylsulfonylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILES	c1cc(ccc1c2cc3c([nH]nc3nc2)C(=O)NCc4ccc(cc4)N(CC)CC)S(=O)(=O)C(C)C
Canonical_SMILES	CCN(c1ccc(cc1)CNC(=O)c1[nH]nc2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)CC
InChI	1/C27H31N5O3S/c1-5-32(6-2)22-11-7-19(8-12-22)16-29-27(33)25-24-15-21(17-28-26(24)31-30-25)20-9-13-23(14-10-20)36(34,35)18(3)4/h7-15,17-18H,5-6,16H2,1-4H3,(H,29,33)(H,28,30,31)/f/h29-30H
InChI_3D	1S/C27H31N5O3S/c1-5-32(6-2)22-11-7-19(8-12-22)16-29-27(33)25-24-15-21(17-28-26(24)31-30-25)20-9-13-23(14-10-20)36(34,35)18(3)4/h7-15,17-18H,5-6,16H2,1-4H3,(H,29,33)(H,28,30,31)
AuxInfo	1/1/N:20,21,22,23,25,26,3,4,1,2,5,6,7,8,9,24,10,27,14,12,13,15,16,11,17,18,19,28,31,29,30,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)/F:m/E:m/CRV:36.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;s9;s1d2;d9s10s12;s3d4;s5d6;s7d8;d11;s11;s17;;;;;s14;s20;s21;s22s23;d10s18;s17;d18s29;s19s24;s15s25s26;d19;;;s16s27d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s31;/rC:-.8675,2.5033,0;-1.7306,.9982,0;3.9306,5.1181,0;2.2806,5.6544,0;4.2413,6.0741,0;2.5912,6.6103,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.9518,4.9131,0;3.5732,6.8251,0;-2.6115,2.5034,0;2.6938,1.3168,0;1.736,-.0013,0;3.0029,2.2678,0;5.8385,8.1919,0;2.544,9.2625,0;-5.2139,3.9958,0;-4.8439,2.6309,0;2.6428,3.9621,0;4.8604,7.984,0;3.2131,8.5193,0;-4.3464,3.4984,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;2.3337,3.011,0;3.8822,7.7761,0;3.981,2.4757,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;4.2646,4.7461,0;1.7916,5.5497,0;4.7307,6.1766,0;2.2556,6.9809,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;5.9425,7.7028,0;5.7346,8.681,0;6.3276,8.2958,0;2.9156,9.597,0;2.1724,8.9279,0;2.2094,9.6341,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;3.1183,3.8075,0;2.1673,4.1166,0;4.7564,8.4731,0;4.9643,7.4949,0;2.8415,8.1847,0;3.5847,8.8539,0;-4.0977,3.9321,0;3.7858,.5022,0;1.8447,2.9071,0;
Duplicates	CHEMBL5195712_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195712_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195712_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195712_t1.sdf