CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187950 (2529886)

Formula C₂₉H₂₆ClN₃O

MW 468

InChIKey ZLOAZTVWUORRHU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 6.759

PSA 54.88

MR 137.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.77511

PM7_Total_Energy_ev -5034.04882

PM7_Electronic_Energy_ev -44665.14618

PM7_Dipole_Debye 3.11908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 485.34

PM7_COSMO_Volue_cubic_ang 563.98

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 3.1524597505668934

OPENEYE_Name 5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(3-pyridyl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(cnc1)c2ccc(c3c2CC(CC3)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)C

Canonical_SMILES Clc1ccc(c(c1)C)c1ccc(nc1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)c1cccnc1

InChI 1/C29H26ClN3O/c1-18-5-9-26(20-4-3-13-31-16-20)27-15-23(8-11-25(18)27)33-29(34)28-12-6-21(17-32-28)24-10-7-22(30)14-19(24)2/h3-7,9-10,12-14,16-17,23H,8,11,15H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H26ClN3O/c1-18-5-9-26(20-4-3-13-31-16-20)27-15-23(8-11-25(18)27)33-29(34)28-12-6-21(17-32-28)24-10-7-22(30)14-19(24)2/h3-7,9-10,12-14,16-17,23H,8,11,15H2,1-2H3,(H,33,34)/t23-/m0/s1

AuxInfo 1/1/N:28,29,1,2,6,5,7,26,3,4,25,8,10,9,24,11,12,19,20,13,14,21,27,16,18,15,17,22,23,34,30,31,32,33/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;d5;;s1;;;s2d11;s5d12;s3s13;s4s14;d15;s17;s6d18;s9d16;s7d9;s8;s22;s17;s18;s25;s24s26;s19;s20;d10s11;s12d22;s23s27;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s32;/rC:-.8675,.4975,0;;2.3861,-1.3852,0;.2633,6.2118,0;1.5542,4.6858,0;3.2564,-1.8893,0;-.385,6.98,0;2.1959,3.9187,0;.9409,8.099,0;-.8675,1.5027,0;.8675,1.5027,0;2.8818,5.8029,0;.8675,.4975,0;1.8922,5.627,0;2.3818,-.3797,0;1.2472,6.3911,0;3.2562,.1168,0;4.1271,-.3862,0;4.1222,-1.3879,0;1.5892,7.3309,0;-.0495,7.9275,0;3.1855,4.0947,0;3.8272,3.3277,0;3.2516,1.1196,0;4.9932,.1136,0;4.9962,1.1185,0;4.1253,1.6215,0;4.9873,-1.8894,0;2.5738,7.5059,0;0,2.0104,0;3.5336,5.0377,0;3.4837,2.3885,0;4.8122,3.4998,0;-.6945,8.6917,0;-1.3001,.2469,0;0,-.5,0;1.9535,-1.6359,0;.0944,5.7412,0;1.0619,4.5982,0;3.2563,-2.3893,0;-.8769,6.8903,0;2.0249,3.4489,0;1.1119,8.5689,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0508,6.2735,0;2.7594,1.0316,0;3.0805,1.5894,0;5.4858,.1995,0;5.1637,-.3564,0;5.1677,1.5882,0;5.4885,1.0307,0;4.4471,2.0042,0;4.7365,-2.322,0;5.2381,-1.4568,0;5.4199,-2.1402,0;2.4862,7.9982,0;2.6613,7.0136,0;3.0661,7.5934,0;2.9912,2.3024,0;

Duplicates CHEMBL5187950

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187950.sdf

Formula	C₂₉H₂₆ClN₃O
MW	468
InChIKey	ZLOAZTVWUORRHU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	6.759
PSA	54.88
MR	137.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.77511
PM7_Total_Energy_ev	-5034.04882
PM7_Electronic_Energy_ev	-44665.14618
PM7_Dipole_Debye	3.11908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	485.34
PM7_COSMO_Volue_cubic_ang	563.98
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	3.1524597505668934
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(3-pyridyl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cnc1)c2ccc(c3c2CC(CC3)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)C)c1ccc(nc1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)c1cccnc1
InChI	1/C29H26ClN3O/c1-18-5-9-26(20-4-3-13-31-16-20)27-15-23(8-11-25(18)27)33-29(34)28-12-6-21(17-32-28)24-10-7-22(30)14-19(24)2/h3-7,9-10,12-14,16-17,23H,8,11,15H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H26ClN3O/c1-18-5-9-26(20-4-3-13-31-16-20)27-15-23(8-11-25(18)27)33-29(34)28-12-6-21(17-32-28)24-10-7-22(30)14-19(24)2/h3-7,9-10,12-14,16-17,23H,8,11,15H2,1-2H3,(H,33,34)/t23-/m0/s1
AuxInfo	1/1/N:28,29,1,2,6,5,7,26,3,4,25,8,10,9,24,11,12,19,20,13,14,21,27,16,18,15,17,22,23,34,30,31,32,33/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;d5;;s1;;;s2d11;s5d12;s3s13;s4s14;d15;s17;s6d18;s9d16;s7d9;s8;s22;s17;s18;s25;s24s26;s19;s20;d10s11;s12d22;s23s27;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s32;/rC:-.8675,.4975,0;;2.3861,-1.3852,0;.2633,6.2118,0;1.5542,4.6858,0;3.2564,-1.8893,0;-.385,6.98,0;2.1959,3.9187,0;.9409,8.099,0;-.8675,1.5027,0;.8675,1.5027,0;2.8818,5.8029,0;.8675,.4975,0;1.8922,5.627,0;2.3818,-.3797,0;1.2472,6.3911,0;3.2562,.1168,0;4.1271,-.3862,0;4.1222,-1.3879,0;1.5892,7.3309,0;-.0495,7.9275,0;3.1855,4.0947,0;3.8272,3.3277,0;3.2516,1.1196,0;4.9932,.1136,0;4.9962,1.1185,0;4.1253,1.6215,0;4.9873,-1.8894,0;2.5738,7.5059,0;0,2.0104,0;3.5336,5.0377,0;3.4837,2.3885,0;4.8122,3.4998,0;-.6945,8.6917,0;-1.3001,.2469,0;0,-.5,0;1.9535,-1.6359,0;.0944,5.7412,0;1.0619,4.5982,0;3.2563,-2.3893,0;-.8769,6.8903,0;2.0249,3.4489,0;1.1119,8.5689,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0508,6.2735,0;2.7594,1.0316,0;3.0805,1.5894,0;5.4858,.1995,0;5.1637,-.3564,0;5.1677,1.5882,0;5.4885,1.0307,0;4.4471,2.0042,0;4.7365,-2.322,0;5.2381,-1.4568,0;5.4199,-2.1402,0;2.4862,7.9982,0;2.6613,7.0136,0;3.0661,7.5934,0;2.9912,2.3024,0;
Duplicates	CHEMBL5187950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187950.sdf