CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192658 (2535069)

Formula C₂₈H₃₀ClN₃O₂

MW 476.02

InChIKey YCCSMOILABKQEE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 5.5986

PSA 54.46

MR 140.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.18176

PM7_Total_Energy_ev -5260.36073

PM7_Electronic_Energy_ev -47660.99976

PM7_Dipole_Debye 1.04109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 490.4

PM7_COSMO_Volue_cubic_ang 577.57

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 2.9561893878642076

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

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCOCC5)C)CC3)C)Cl

Canonical_SMILES Clc1ccc(c(c1)C)c1ccc(nc1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)N1CCOCC1

InChI 1/C28H30ClN3O2/c1-18-3-10-27(32-11-13-34-14-12-32)25-16-22(6-8-24(18)25)31-28(33)26-9-4-20(17-30-26)23-7-5-21(29)15-19(23)2/h3-5,7,9-10,15,17,22H,6,8,11-14,16H2,1-2H3,(H,31,33)/f/h31H

InChI_3D 1S/C28H30ClN3O2/c1-18-3-10-27(32-11-13-34-14-12-32)25-16-22(6-8-24(18)25)31-28(33)26-9-4-20(17-30-26)23-7-5-21(29)15-19(23)2/h3-5,7,9-10,15,17,22H,6,8,11-14,16H2,1-2H3,(H,31,33)/t22-/m0/s1

AuxInfo 1/1/N:27,28,3,2,5,21,1,19,6,4,22,23,24,25,7,20,8,13,14,9,16,26,10,11,12,17,15,18,34,29,31,30,32,33/E:(11,12)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;s14;s8d17;s15s22s23;s18s26;d18;s24s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s31;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;1.7284,-1.0038,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5478,6.8123,0;-3.2416,5.1045,0;-4.5372,6.6349,0;-4.231,4.9271,0;-.225,3.8796,0;1.7815,6.8868,0;.861,-1.5013,0;0,2.0104,0;-2.905,6.0462,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-4.8839,5.6914,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.115,7.0627,0;-3.7197,7.2818,0;-3.2397,4.6046,0;-2.7488,5.0201,0;-4.5377,7.1349,0;-5.0296,6.7223,0;-4.6623,4.6742,0;-4.0578,4.4581,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.1717,3.2489,0;

Duplicates CHEMBL5192658

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192658.sdf

Formula	C₂₈H₃₀ClN₃O₂
MW	476.02
InChIKey	YCCSMOILABKQEE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	5.5986
PSA	54.46
MR	140.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.18176
PM7_Total_Energy_ev	-5260.36073
PM7_Electronic_Energy_ev	-47660.99976
PM7_Dipole_Debye	1.04109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	490.4
PM7_COSMO_Volue_cubic_ang	577.57
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	2.9561893878642076
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-morpholino-tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCOCC5)C)CC3)C)Cl
Canonical_SMILES	Clc1ccc(c(c1)C)c1ccc(nc1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)N1CCOCC1
InChI	1/C28H30ClN3O2/c1-18-3-10-27(32-11-13-34-14-12-32)25-16-22(6-8-24(18)25)31-28(33)26-9-4-20(17-30-26)23-7-5-21(29)15-19(23)2/h3-5,7,9-10,15,17,22H,6,8,11-14,16H2,1-2H3,(H,31,33)/f/h31H
InChI_3D	1S/C28H30ClN3O2/c1-18-3-10-27(32-11-13-34-14-12-32)25-16-22(6-8-24(18)25)31-28(33)26-9-4-20(17-30-26)23-7-5-21(29)15-19(23)2/h3-5,7,9-10,15,17,22H,6,8,11-14,16H2,1-2H3,(H,31,33)/t22-/m0/s1
AuxInfo	1/1/N:27,28,3,2,5,21,1,19,6,4,22,23,24,25,7,20,8,13,14,9,16,26,10,11,12,17,15,18,34,29,31,30,32,33/E:(11,12)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;s14;s8d17;s15s22s23;s18s26;d18;s24s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s31;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;1.7284,-1.0038,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5478,6.8123,0;-3.2416,5.1045,0;-4.5372,6.6349,0;-4.231,4.9271,0;-.225,3.8796,0;1.7815,6.8868,0;.861,-1.5013,0;0,2.0104,0;-2.905,6.0462,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-4.8839,5.6914,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.115,7.0627,0;-3.7197,7.2818,0;-3.2397,4.6046,0;-2.7488,5.0201,0;-4.5377,7.1349,0;-5.0296,6.7223,0;-4.6623,4.6742,0;-4.0578,4.4581,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.1717,3.2489,0;
Duplicates	CHEMBL5192658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192658.sdf