CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192279_p7 (2534648)

Formula C₃₀H₃₅ClN₃O

MW 489.08

InChIKey OAUBQRRIOZZDIC-PZNADWOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 6.6583

PSA 46.43

MR 149.225

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.92048

PM7_Total_Energy_ev -5272.78043

PM7_Electronic_Energy_ev -50332.01083

PM7_Dipole_Debye 27.05961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 511.39

PM7_COSMO_Volue_cubic_ang 609.97

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -7.317

PM7_Electronigativity_ev 7.317

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 7.199904384077461

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

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(ccc(c4CC3)C)C5CC[NH+](CC5)C)C)Cl

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C

InChI 1/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/p+1/fC30H35ClN3O/h33-34H/q+1

InChI_3D 1S/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/p+1/t24-/m0/s1

AuxInfo 1/1/N:28,29,30,4,2,5,21,3,1,20,6,22,23,24,25,7,19,8,14,15,26,9,16,27,10,13,11,12,17,18,35,31,33,32,34/E:(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s4d13;s7d10;s5d7;s6;s17;s12;s13;s20;;;s22;s23;s11s22s23;s19s21;s14;s15;;s8d17;s24s25s30;s18s27;d18;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;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s32;/rC:2.5981,.4975,0;;-2.0148,6.9205,0;-3.0057,7.0921,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-1.6626,5.9787,0;-2.311,5.2102,0;-3.3022,5.3805,0;-3.6444,6.3219,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-1.9595,4.271,0;-3.9417,4.6117,0;-3.5966,3.6679,0;.9274,5.1792,0;.0568,6.68,0;1.7969,5.6836,0;.9263,7.1844,0;.0618,5.68,0;-2.6054,3.4976,0;-4.6296,6.4929,0;.861,-1.5013,0;2.3927,8.3356,0;0,2.0104,0;1.8008,6.6888,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-1.6957,7.3054,0;-3.1788,7.5612,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-1.5282,4.5239,0;-1.6363,3.8894,0;-4.3741,4.3606,0;-4.2644,4.9936,0;-3.5949,3.1679,0;-4.0888,3.5799,0;.606,4.7962,0;1.2492,4.7966,0;-.1156,7.1493,0;-.4352,6.5912,0;1.9679,5.2138,0;2.2895,5.7695,0;1.2454,7.5693,0;.6034,7.5661,0;-.1087,5.21,0;-2.7747,3.0271,0;-4.7151,6.0003,0;-4.5441,6.9856,0;-5.1223,6.5784,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;2.8632,8.1665,0;1.9221,8.5047,0;2.5618,8.8061,0;-1.3057,3.2514,0;2.2932,6.602,0;

Duplicates CHEMBL5192279_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p7.sdf

Formula	C₃₀H₃₅ClN₃O
MW	489.08
InChIKey	OAUBQRRIOZZDIC-PZNADWOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	6.6583
PSA	46.43
MR	149.225
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.92048
PM7_Total_Energy_ev	-5272.78043
PM7_Electronic_Energy_ev	-50332.01083
PM7_Dipole_Debye	27.05961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	511.39
PM7_COSMO_Volue_cubic_ang	609.97
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-7.317
PM7_Electronigativity_ev	7.317
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	7.199904384077461
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(1-methylpiperidin-1-ium-4-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(ccc(c4CC3)C)C5CC[NH+](CC5)C)C)Cl
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C
InChI	1/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/p+1/fC30H35ClN3O/h33-34H/q+1
InChI_3D	1S/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/p+1/t24-/m0/s1
AuxInfo	1/1/N:28,29,30,4,2,5,21,3,1,20,6,22,23,24,25,7,19,8,14,15,26,9,16,27,10,13,11,12,17,18,35,31,33,32,34/E:(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s4d13;s7d10;s5d7;s6;s17;s12;s13;s20;;;s22;s23;s11s22s23;s19s21;s14;s15;;s8d17;s24s25s30;s18s27;d18;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;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s32;/rC:2.5981,.4975,0;;-2.0148,6.9205,0;-3.0057,7.0921,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-1.6626,5.9787,0;-2.311,5.2102,0;-3.3022,5.3805,0;-3.6444,6.3219,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-1.9595,4.271,0;-3.9417,4.6117,0;-3.5966,3.6679,0;.9274,5.1792,0;.0568,6.68,0;1.7969,5.6836,0;.9263,7.1844,0;.0618,5.68,0;-2.6054,3.4976,0;-4.6296,6.4929,0;.861,-1.5013,0;2.3927,8.3356,0;0,2.0104,0;1.8008,6.6888,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-1.6957,7.3054,0;-3.1788,7.5612,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-1.5282,4.5239,0;-1.6363,3.8894,0;-4.3741,4.3606,0;-4.2644,4.9936,0;-3.5949,3.1679,0;-4.0888,3.5799,0;.606,4.7962,0;1.2492,4.7966,0;-.1156,7.1493,0;-.4352,6.5912,0;1.9679,5.2138,0;2.2895,5.7695,0;1.2454,7.5693,0;.6034,7.5661,0;-.1087,5.21,0;-2.7747,3.0271,0;-4.7151,6.0003,0;-4.5441,6.9856,0;-5.1223,6.5784,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;2.8632,8.1665,0;1.9221,8.5047,0;2.5618,8.8061,0;-1.3057,3.2514,0;2.2932,6.602,0;
Duplicates	CHEMBL5192279_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p7.sdf