CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194550_p7 (2537165)

Formula C₂₈H₃₂ClN₄O

MW 476.04

InChIKey STLFIWFARUEDAP-AJVCASMCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.3575

PSA 49.67

MR 146.821

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.53664

PM7_Total_Energy_ev -5171.83085

PM7_Electronic_Energy_ev -48981.84673

PM7_Dipole_Debye 21.46161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.193

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 485.99

PM7_COSMO_Volue_cubic_ang 586.95

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 11.193

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -7.338

PM7_Electronigativity_ev 7.338

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 6.983948638132296

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

SMILES c1cc2c(c(c1)N3CC[NH+](CC3)C)CC(CC2)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl

Canonical_SMILES Clc1ccc(c(c1)C)c1ccc(nc1)C(=O)N[C@H]1CCc2c(C1)c(ccc2)N1CC[N@H+](CC1)C

InChI 1/C28H31ClN4O/c1-19-16-22(29)8-10-24(19)21-7-11-26(30-18-21)28(34)31-23-9-6-20-4-3-5-27(25(20)17-23)33-14-12-32(2)13-15-33/h3-5,7-8,10-11,16,18,23H,6,9,12-15,17H2,1-2H3,(H,31,34)/p+1/fC28H32ClN4O/h31-32H/q+1

InChI_3D 1S/C28H31ClN4O/c1-19-16-22(29)8-10-24(19)21-7-11-26(30-18-21)28(34)31-23-9-6-20-4-3-5-27(25(20)17-23)33-14-12-32(2)13-15-33/h3-5,7-8,10-11,16,18,23H,6,9,12-15,17H2,1-2H3,(H,31,34)/p+1/t23-/m0/s1

AuxInfo 1/1/N:27,28,1,4,5,19,3,6,21,2,7,24,25,22,23,8,20,9,14,12,10,16,26,11,13,17,15,18,34,29,32,31,30,33/E:(12,13)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;s3d9;s2s10;s4;d12;s8d11;d5s13;s6d8;s7;s17;s12;s13;s19;;;s22;s23;s20s21;s14;;s9d17;s15s22s23;s24s25s28;s18s26;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s32;s31;/rC:-7.4222,.898,0;2.5981,.4975,0;;-7.08,1.8382,0;-6.7735,.1294,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-6.0947,2.0184,0;-5.447,1.249,0;1.7284,-1.0038,0;-5.7827,.3012,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.7542,2.9586,0;-4.4589,1.42,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-7.9144,.8104,0;2.5981,.9975,0;0,-.5,0;-7.4026,2.2202,0;-6.9445,-.3404,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.4593,.92,0;-3.9663,1.3338,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-2.5981,.9976,0;-3.357,-3.0724,0;

Duplicates CHEMBL5194550_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194550_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194550_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194550_p7.sdf

Formula	C₂₈H₃₂ClN₄O
MW	476.04
InChIKey	STLFIWFARUEDAP-AJVCASMCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.3575
PSA	49.67
MR	146.821
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.53664
PM7_Total_Energy_ev	-5171.83085
PM7_Electronic_Energy_ev	-48981.84673
PM7_Dipole_Debye	21.46161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.193
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	485.99
PM7_COSMO_Volue_cubic_ang	586.95
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	11.193
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-7.338
PM7_Electronigativity_ev	7.338
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	6.983948638132296
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc2c(c(c1)N3CC[NH+](CC3)C)CC(CC2)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl
Canonical_SMILES	Clc1ccc(c(c1)C)c1ccc(nc1)C(=O)N[C@H]1CCc2c(C1)c(ccc2)N1CC[N@H+](CC1)C
InChI	1/C28H31ClN4O/c1-19-16-22(29)8-10-24(19)21-7-11-26(30-18-21)28(34)31-23-9-6-20-4-3-5-27(25(20)17-23)33-14-12-32(2)13-15-33/h3-5,7-8,10-11,16,18,23H,6,9,12-15,17H2,1-2H3,(H,31,34)/p+1/fC28H32ClN4O/h31-32H/q+1
InChI_3D	1S/C28H31ClN4O/c1-19-16-22(29)8-10-24(19)21-7-11-26(30-18-21)28(34)31-23-9-6-20-4-3-5-27(25(20)17-23)33-14-12-32(2)13-15-33/h3-5,7-8,10-11,16,18,23H,6,9,12-15,17H2,1-2H3,(H,31,34)/p+1/t23-/m0/s1
AuxInfo	1/1/N:27,28,1,4,5,19,3,6,21,2,7,24,25,22,23,8,20,9,14,12,10,16,26,11,13,17,15,18,34,29,32,31,30,33/E:(12,13)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;s3d9;s2s10;s4;d12;s8d11;d5s13;s6d8;s7;s17;s12;s13;s19;;;s22;s23;s20s21;s14;;s9d17;s15s22s23;s24s25s28;s18s26;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s32;s31;/rC:-7.4222,.898,0;2.5981,.4975,0;;-7.08,1.8382,0;-6.7735,.1294,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-6.0947,2.0184,0;-5.447,1.249,0;1.7284,-1.0038,0;-5.7827,.3012,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.7542,2.9586,0;-4.4589,1.42,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-7.9144,.8104,0;2.5981,.9975,0;0,-.5,0;-7.4026,2.2202,0;-6.9445,-.3404,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.4593,.92,0;-3.9663,1.3338,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-2.5981,.9976,0;-3.357,-3.0724,0;
Duplicates	CHEMBL5194550_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194550_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194550_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194550_p7.sdf