CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185289_p0 (2527060)

Formula C₃₂H₄₁ClN₆O

MW 561.17

InChIKey LXNARGLLHIUZGK-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.13

logP 5.1898

PSA 63.74

MR 172.481

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.99884

PM7_Total_Energy_ev -6162.9332

PM7_Electronic_Energy_ev -61754.70072

PM7_Dipole_Debye 2.30347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.751

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 599.19

PM7_COSMO_Volue_cubic_ang 702.74

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 7.751

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 2.7217260932944605

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

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)NCCN(C)C)CC3)C)Cl

Canonical_SMILES CN(CCNc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CCN(CC1)C)C

InChI 1/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/f/h36H

InChI_3D 1S/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/t25-/m0/s1

AuxInfo 1/1/N:27,29,30,28,2,5,21,1,20,6,4,3,31,32,24,25,22,23,7,19,8,13,9,16,26,10,12,11,15,17,14,18,40,36,33,37,38,35,34,39/E:(2,3)(15,16)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s7d10;s3d11;s4d12;s5d7;s6;s17;s11;s12;s20;;;s22;s23;s19s21;s13;;;;;s31;s8d17;s14s22s23;s24s25s28;s15s31;s18s26;s29s30s32;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;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;/rC:2.5981,.4975,0;;-6.7735,.1294,0;-7.4222,.898,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.447,1.249,0;-6.0947,2.0184,0;1.7284,-1.0038,0;-5.7827,.3012,0;-7.08,1.8382,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.4589,1.42,0;-5.7542,2.9586,0;-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;-2.7124,-3.3365,0;-11.017,1.131,0;-11.3232,2.8357,0;-8.7095,2.4254,0;-9.6937,2.2486,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-7.7252,2.6022,0;-2.5995,1.4976,0;-10.678,2.0718,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-6.9445,-.3404,0;-7.9144,.8104,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.4593,.92,0;-3.9663,1.3338,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-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;-3.0945,-3.659,0;-2.3304,-3.0141,0;-2.39,-3.7186,0;-10.5466,.9615,0;-11.4874,1.3005,0;-11.1865,.6606,0;-10.9412,3.1584,0;-11.7052,2.5131,0;-11.6458,3.2177,0;-8.7979,2.9175,0;-8.6211,1.9332,0;-9.6053,1.7564,0;-9.7821,2.7407,0;-7.5557,3.0725,0;-2.5981,.9976,0;

Duplicates CHEMBL5185289_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p0.sdf

Formula	C₃₂H₄₁ClN₆O
MW	561.17
InChIKey	LXNARGLLHIUZGK-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.13
logP	5.1898
PSA	63.74
MR	172.481
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.99884
PM7_Total_Energy_ev	-6162.9332
PM7_Electronic_Energy_ev	-61754.70072
PM7_Dipole_Debye	2.30347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.751
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	599.19
PM7_COSMO_Volue_cubic_ang	702.74
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	7.751
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	2.7217260932944605
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-[2-(dimethylamino)ethylamino]-8-(4-methylpiperazin-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)NCCN(C)C)CC3)C)Cl
Canonical_SMILES	CN(CCNc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CCN(CC1)C)C
InChI	1/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/f/h36H
InChI_3D	1S/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/t25-/m0/s1
AuxInfo	1/1/N:27,29,30,28,2,5,21,1,20,6,4,3,31,32,24,25,22,23,7,19,8,13,9,16,26,10,12,11,15,17,14,18,40,36,33,37,38,35,34,39/E:(2,3)(15,16)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s7d10;s3d11;s4d12;s5d7;s6;s17;s11;s12;s20;;;s22;s23;s19s21;s13;;;;;s31;s8d17;s14s22s23;s24s25s28;s15s31;s18s26;s29s30s32;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;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;/rC:2.5981,.4975,0;;-6.7735,.1294,0;-7.4222,.898,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.447,1.249,0;-6.0947,2.0184,0;1.7284,-1.0038,0;-5.7827,.3012,0;-7.08,1.8382,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.4589,1.42,0;-5.7542,2.9586,0;-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;-2.7124,-3.3365,0;-11.017,1.131,0;-11.3232,2.8357,0;-8.7095,2.4254,0;-9.6937,2.2486,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-7.7252,2.6022,0;-2.5995,1.4976,0;-10.678,2.0718,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-6.9445,-.3404,0;-7.9144,.8104,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.4593,.92,0;-3.9663,1.3338,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-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;-3.0945,-3.659,0;-2.3304,-3.0141,0;-2.39,-3.7186,0;-10.5466,.9615,0;-11.4874,1.3005,0;-11.1865,.6606,0;-10.9412,3.1584,0;-11.7052,2.5131,0;-11.6458,3.2177,0;-8.7979,2.9175,0;-8.6211,1.9332,0;-9.6053,1.7564,0;-9.7821,2.7407,0;-7.5557,3.0725,0;-2.5981,.9976,0;
Duplicates	CHEMBL5185289_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p0.sdf