CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189521_p0 (2531610)

Formula C₃₄H₄₂ClN₅O

MW 572.19

InChIKey FTHARCUSLAFEFI-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 5.8904

PSA 51.71

MR 179.556

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.88065

PM7_Total_Energy_ev -6236.30617

PM7_Electronic_Energy_ev -64487.30206

PM7_Dipole_Debye 2.24228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 597.29

PM7_COSMO_Volue_cubic_ang 714.97

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 2.889766740920751

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

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C6CCN(CC6)C)CC3)C)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C1CCN(CC1)C

InChI 1/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/f/h37H

InChI_3D 1S/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/t27-/m0/s1

AuxInfo 1/1/N:32,33,34,2,5,21,1,19,3,6,4,22,23,24,25,28,29,26,27,7,20,8,14,30,9,16,31,10,11,12,13,17,15,18,41,35,39,37,38,36,40/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s7d10;s4d13;s5d7;s6;s17;s12;s13;s19;;;s22;s23;;;s26;s27;s11s22s23;s20s21;s14;;;s8d17;s15s26s27;s24s25s33;s28s29s34;s18s31;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;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s39;/rC:2.5981,.4975,0;;-7.4222,.898,0;-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;-7.08,1.8382,0;-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;-8.5506,4.1151,0;-8.848,2.4058,0;-9.5409,4.2874,0;-9.8383,2.5781,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-8.2092,3.1751,0;-4.1177,2.3681,0;.861,-1.5013,0;-11.175,3.6913,0;-2.7124,-3.3365,0;0,2.0104,0;-4.654,-1.0362,0;-10.1898,3.5198,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.9144,.8104,0;-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;-8.0582,4.2021,0;-8.5512,4.6151,0;-9.0175,1.9354,0;-8.414,2.1576,0;-9.37,4.7573,0;-9.9735,4.5382,0;-10.3302,2.4883,0;-9.8362,2.0781,0;-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;-7.7765,3.4257,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-11.0893,4.1839,0;-11.2607,3.1987,0;-11.6676,3.777,0;-3.0945,-3.659,0;-2.3304,-3.0141,0;-2.39,-3.7186,0;-2.5981,.9976,0;

Duplicates CHEMBL5189521_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p0.sdf

Formula	C₃₄H₄₂ClN₅O
MW	572.19
InChIKey	FTHARCUSLAFEFI-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	5.8904
PSA	51.71
MR	179.556
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.88065
PM7_Total_Energy_ev	-6236.30617
PM7_Electronic_Energy_ev	-64487.30206
PM7_Dipole_Debye	2.24228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	597.29
PM7_COSMO_Volue_cubic_ang	714.97
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	2.889766740920751
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-8-(4-methylpiperazin-1-yl)-5-(1-methyl-4-piperidyl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C6CCN(CC6)C)CC3)C)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C1CCN(CC1)C
InChI	1/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/f/h37H
InChI_3D	1S/C34H42ClN5O/c1-23-20-26(35)5-7-28(23)25-4-10-32(36-22-25)34(41)37-27-6-8-30-29(24-12-14-38(2)15-13-24)9-11-33(31(30)21-27)40-18-16-39(3)17-19-40/h4-5,7,9-11,20,22,24,27H,6,8,12-19,21H2,1-3H3,(H,37,41)/t27-/m0/s1
AuxInfo	1/1/N:32,33,34,2,5,21,1,19,3,6,4,22,23,24,25,28,29,26,27,7,20,8,14,30,9,16,31,10,11,12,13,17,15,18,41,35,39,37,38,36,40/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s7d10;s4d13;s5d7;s6;s17;s12;s13;s19;;;s22;s23;;;s26;s27;s11s22s23;s20s21;s14;;;s8d17;s15s26s27;s24s25s33;s28s29s34;s18s31;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;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s39;/rC:2.5981,.4975,0;;-7.4222,.898,0;-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;-7.08,1.8382,0;-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;-8.5506,4.1151,0;-8.848,2.4058,0;-9.5409,4.2874,0;-9.8383,2.5781,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-8.2092,3.1751,0;-4.1177,2.3681,0;.861,-1.5013,0;-11.175,3.6913,0;-2.7124,-3.3365,0;0,2.0104,0;-4.654,-1.0362,0;-10.1898,3.5198,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.9144,.8104,0;-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;-8.0582,4.2021,0;-8.5512,4.6151,0;-9.0175,1.9354,0;-8.414,2.1576,0;-9.37,4.7573,0;-9.9735,4.5382,0;-10.3302,2.4883,0;-9.8362,2.0781,0;-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;-7.7765,3.4257,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-11.0893,4.1839,0;-11.2607,3.1987,0;-11.6676,3.777,0;-3.0945,-3.659,0;-2.3304,-3.0141,0;-2.39,-3.7186,0;-2.5981,.9976,0;
Duplicates	CHEMBL5189521_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189521_p0.sdf