CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191561 (2533897)

Formula C₂₈H₂₇ClN₄O

MW 471

InChIKey GIZCOBAFVXBTMD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 6.0975

PSA 59.81

MR 137.047

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.98362

PM7_Total_Energy_ev -5110.1582

PM7_Electronic_Energy_ev -45459.9306

PM7_Dipole_Debye 2.36417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 491.78

PM7_COSMO_Volue_cubic_ang 567.27

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.0235773340832397

OPENEYE_Name 5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(1-methylpyrazol-4-yl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(c2c(c1c3cnn(c3)C)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)c1cnn(c1)C

InChI 1/C28H27ClN4O/c1-17-4-8-25(20-15-31-33(3)16-20)26-13-22(7-10-24(17)26)32-28(34)27-11-5-19(14-30-27)23-9-6-21(29)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,32,34)/f/h32H

InChI_3D 1S/C28H27ClN4O/c1-17-4-8-25(20-15-31-33(3)16-20)26-13-22(7-10-24(17)26)32-28(34)27-11-5-19(14-30-27)23-9-6-21(29)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,32,34)/t22-/m0/s1

AuxInfo 1/1/N:26,27,28,4,3,5,24,1,2,23,6,7,22,8,9,10,17,18,11,14,19,25,13,16,12,15,20,21,34,29,30,32,31,33/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s3d8;s1;s2s11;s9d10s12;d12;s15;s4d16;s7d13;s5d7;s6;s20;s15;s16;s23;s22s24;s17;s18;;s8d20;d9;s10s28s30;s21s25;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;/rC:-2.6654,7.2936,0;2.5981,.4975,0;;-3.6564,7.4652,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-.8856,5.2842,0;-.6086,6.878,0;.8675,.4975,0;-2.3132,6.3517,0;1.7328,-.0038,0;-1.3279,6.1811,0;-2.9617,5.5832,0;-3.9528,5.7536,0;-4.295,6.695,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6101,4.6441,0;-4.5923,4.9848,0;-4.2472,4.041,0;-3.2561,3.8707,0;-5.2802,6.866,0;.861,-1.5013,0;1.1751,6.8526,0;0,2.0104,0;.1053,5.4218,0;.2776,6.4114,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;-2.3463,7.6785,0;2.5981,.9975,0;0,-.5,0;-3.8294,7.9343,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-1.1198,4.8425,0;-.6797,7.3729,0;-2.1788,4.897,0;-2.287,4.2625,0;-5.0247,4.7337,0;-4.915,5.3667,0;-4.2455,3.541,0;-4.7394,3.953,0;-3.4254,3.4002,0;-5.3657,6.3734,0;-5.1948,7.3586,0;-5.7729,6.9515,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;.9545,7.3013,0;1.3956,6.4039,0;1.6238,7.0732,0;-1.3057,3.2514,0;

Duplicates CHEMBL5191561

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191561.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191561.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191561.sdf

Formula	C₂₈H₂₇ClN₄O
MW	471
InChIKey	GIZCOBAFVXBTMD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	6.0975
PSA	59.81
MR	137.047
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.98362
PM7_Total_Energy_ev	-5110.1582
PM7_Electronic_Energy_ev	-45459.9306
PM7_Dipole_Debye	2.36417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	491.78
PM7_COSMO_Volue_cubic_ang	567.27
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.0235773340832397
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(1-methylpyrazol-4-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(c2c(c1c3cnn(c3)C)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)c1cnn(c1)C
InChI	1/C28H27ClN4O/c1-17-4-8-25(20-15-31-33(3)16-20)26-13-22(7-10-24(17)26)32-28(34)27-11-5-19(14-30-27)23-9-6-21(29)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,32,34)/f/h32H
InChI_3D	1S/C28H27ClN4O/c1-17-4-8-25(20-15-31-33(3)16-20)26-13-22(7-10-24(17)26)32-28(34)27-11-5-19(14-30-27)23-9-6-21(29)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,32,34)/t22-/m0/s1
AuxInfo	1/1/N:26,27,28,4,3,5,24,1,2,23,6,7,22,8,9,10,17,18,11,14,19,25,13,16,12,15,20,21,34,29,30,32,31,33/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s3d8;s1;s2s11;s9d10s12;d12;s15;s4d16;s7d13;s5d7;s6;s20;s15;s16;s23;s22s24;s17;s18;;s8d20;d9;s10s28s30;s21s25;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;/rC:-2.6654,7.2936,0;2.5981,.4975,0;;-3.6564,7.4652,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-.8856,5.2842,0;-.6086,6.878,0;.8675,.4975,0;-2.3132,6.3517,0;1.7328,-.0038,0;-1.3279,6.1811,0;-2.9617,5.5832,0;-3.9528,5.7536,0;-4.295,6.695,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6101,4.6441,0;-4.5923,4.9848,0;-4.2472,4.041,0;-3.2561,3.8707,0;-5.2802,6.866,0;.861,-1.5013,0;1.1751,6.8526,0;0,2.0104,0;.1053,5.4218,0;.2776,6.4114,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;-2.3463,7.6785,0;2.5981,.9975,0;0,-.5,0;-3.8294,7.9343,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-1.1198,4.8425,0;-.6797,7.3729,0;-2.1788,4.897,0;-2.287,4.2625,0;-5.0247,4.7337,0;-4.915,5.3667,0;-4.2455,3.541,0;-4.7394,3.953,0;-3.4254,3.4002,0;-5.3657,6.3734,0;-5.1948,7.3586,0;-5.7729,6.9515,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;.9545,7.3013,0;1.3956,6.4039,0;1.6238,7.0732,0;-1.3057,3.2514,0;
Duplicates	CHEMBL5191561
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191561.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191561.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191561.sdf