CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193205 (2535682)

Formula C₂₉H₂₆ClN₃O

MW 468

InChIKey SYVGQUWCBKBCOW-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 34.26847

PM7_Total_Energy_ev -5034.0693

PM7_Electronic_Energy_ev -44686.01483

PM7_Dipole_Debye 2.30759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 484.99

PM7_COSMO_Volue_cubic_ang 563.7

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 3.1980655800973756

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

SMILES c1cc(c2c(c1c3ccncc3)CC(CC2)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)c1ccncc1

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

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

AuxInfo 1/1/N:28,29,4,3,5,26,1,2,25,6,7,8,10,11,9,24,12,19,20,16,13,21,27,15,18,14,17,22,23,34,30,31,32,33/E:(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;d7;s8;;s3d12;s1;s2s13;s7d8s14;d14;s17;s4d18;s9d15;s5d9;s6;s22;s17;s18;s25;s24s26;s19;s20;s10d11;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:-6.1229,-.2437,0;2.5981,.4975,0;;-6.7715,.5249,0;3.4679,-.0063,0;-.8675,.4975,0;-4.3454,-2.349,0;-3.0196,-1.2299,0;2.5982,-1.5076,0;-3.6971,-3.1171,0;-2.3712,-1.9981,0;.8675,1.5027,0;.8675,.4975,0;-5.1321,-.0719,0;1.7328,-.0038,0;-4.0034,-1.4093,0;-4.7964,.8759,0;-5.4441,1.6453,0;-6.4294,1.4651,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.8082,1.0469,0;-5.1035,2.5856,0;-4.1147,2.7644,0;-3.467,1.995,0;-7.0746,2.2291,0;.861,-1.5013,0;-2.7067,-2.9456,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-6.2939,-.7135,0;2.5981,.9975,0;0,-.5,0;-7.2638,.4373,0;3.9006,.2443,0;-1.3001,.2469,0;-4.8377,-2.4365,0;-2.8506,-.7593,0;2.596,-2.0076,0;-3.8681,-3.587,0;-1.8793,-1.9084,0;1.3012,1.7514,0;-3.8087,.5469,0;-3.3157,.9607,0;-5.1053,3.0856,0;-5.5961,2.6711,0;-3.6823,3.0155,0;-4.2874,3.2337,0;-3.1465,2.3788,0;-6.6926,2.5517,0;-7.4566,1.9065,0;-7.3972,2.6111,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.5981,.9976,0;

Duplicates CHEMBL5193205

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193205.sdf

Formula	C₂₉H₂₆ClN₃O
MW	468
InChIKey	SYVGQUWCBKBCOW-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	34.26847
PM7_Total_Energy_ev	-5034.0693
PM7_Electronic_Energy_ev	-44686.01483
PM7_Dipole_Debye	2.30759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	484.99
PM7_COSMO_Volue_cubic_ang	563.7
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	3.1980655800973756
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(4-pyridyl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(c2c(c1c3ccncc3)CC(CC2)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)c1ccncc1
InChI	1/C29H26ClN3O/c1-18-3-7-26(20-11-13-31-14-12-20)27-16-23(6-9-25(18)27)33-29(34)28-10-4-21(17-32-28)24-8-5-22(30)15-19(24)2/h3-5,7-8,10-15,17,23H,6,9,16H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H26ClN3O/c1-18-3-7-26(20-11-13-31-14-12-20)27-16-23(6-9-25(18)27)33-29(34)28-10-4-21(17-32-28)24-8-5-22(30)15-19(24)2/h3-5,7-8,10-15,17,23H,6,9,16H2,1-2H3,(H,33,34)/t23-/m0/s1
AuxInfo	1/1/N:28,29,4,3,5,26,1,2,25,6,7,8,10,11,9,24,12,19,20,16,13,21,27,15,18,14,17,22,23,34,30,31,32,33/E:(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;d7;s8;;s3d12;s1;s2s13;s7d8s14;d14;s17;s4d18;s9d15;s5d9;s6;s22;s17;s18;s25;s24s26;s19;s20;s10d11;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:-6.1229,-.2437,0;2.5981,.4975,0;;-6.7715,.5249,0;3.4679,-.0063,0;-.8675,.4975,0;-4.3454,-2.349,0;-3.0196,-1.2299,0;2.5982,-1.5076,0;-3.6971,-3.1171,0;-2.3712,-1.9981,0;.8675,1.5027,0;.8675,.4975,0;-5.1321,-.0719,0;1.7328,-.0038,0;-4.0034,-1.4093,0;-4.7964,.8759,0;-5.4441,1.6453,0;-6.4294,1.4651,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.8082,1.0469,0;-5.1035,2.5856,0;-4.1147,2.7644,0;-3.467,1.995,0;-7.0746,2.2291,0;.861,-1.5013,0;-2.7067,-2.9456,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-6.2939,-.7135,0;2.5981,.9975,0;0,-.5,0;-7.2638,.4373,0;3.9006,.2443,0;-1.3001,.2469,0;-4.8377,-2.4365,0;-2.8506,-.7593,0;2.596,-2.0076,0;-3.8681,-3.587,0;-1.8793,-1.9084,0;1.3012,1.7514,0;-3.8087,.5469,0;-3.3157,.9607,0;-5.1053,3.0856,0;-5.5961,2.6711,0;-3.6823,3.0155,0;-4.2874,3.2337,0;-3.1465,2.3788,0;-6.6926,2.5517,0;-7.4566,1.9065,0;-7.3972,2.6111,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.5981,.9976,0;
Duplicates	CHEMBL5193205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193205.sdf