CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187562_p0 (2529484)

Formula C₂₉H₃₀ClN₅O

MW 500.04

InChIKey ZZYIHCIVJHNDIT-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 5.01498

PSA 72.26

MR 150.573

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.97202

PM7_Total_Energy_ev -5459.5042

PM7_Electronic_Energy_ev -50768.01586

PM7_Dipole_Debye 6.96653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 519.16

PM7_COSMO_Volue_cubic_ang 610.34

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.0943449702611843

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

SMILES C(#N)c1ccc(c2c1CCC(C2)NC(=O)c3ccc(cn3)c4ccc(cc4C)Cl)N5CCN(CC5)C

Canonical_SMILES N#Cc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CCN(CC1)C

InChI 1/C29H30ClN5O/c1-19-15-22(30)5-7-24(19)21-3-9-27(32-18-21)29(36)33-23-6-8-25-20(17-31)4-10-28(26(25)16-23)35-13-11-34(2)12-14-35/h3-5,7,9-10,15,18,23H,6,8,11-14,16H2,1-2H3,(H,33,36)/f/h33H

InChI_3D 1S/C29H30ClN5O/c1-19-15-22(30)5-7-24(19)21-3-9-27(32-18-21)29(36)33-23-6-8-25-20(17-31)4-10-28(26(25)16-23)35-13-11-34(2)12-14-35/h3-5,7,9-10,15,18,23H,6,8,11-14,16H2,1-2H3,(H,33,36)/t23-/m0/s1

AuxInfo 1/1/N:28,29,4,2,6,22,3,20,7,5,25,26,23,24,8,21,1,9,15,10,11,17,27,12,13,14,18,16,19,36,30,31,34,33,32,35/E:(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;d4;;;s1s2;s4d9;s3s11;d10;s13;s8d12;s5d14;s6d8;s7;s18;s13;s14;s20;;;s23;s24;s21s22;s15;;t1;s9d18;s16s23s24;s25s26s29;s19s27;d19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s34;/rC:-7.7252,2.6022,0;-7.4222,.898,0;2.5981,.4975,0;;-6.7735,.1294,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-7.08,1.8382,0;.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;-2.7124,-3.3365,0;-8.3705,3.3661,0;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;-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;-3.0945,-3.659,0;-2.3304,-3.0141,0;-2.39,-3.7186,0;-2.5981,.9976,0;

Duplicates CHEMBL5187562_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p0.sdf

Formula	C₂₉H₃₀ClN₅O
MW	500.04
InChIKey	ZZYIHCIVJHNDIT-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	5.01498
PSA	72.26
MR	150.573
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.97202
PM7_Total_Energy_ev	-5459.5042
PM7_Electronic_Energy_ev	-50768.01586
PM7_Dipole_Debye	6.96653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	519.16
PM7_COSMO_Volue_cubic_ang	610.34
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.0943449702611843
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-cyano-8-(4-methylpiperazin-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(c2c1CCC(C2)NC(=O)c3ccc(cn3)c4ccc(cc4C)Cl)N5CCN(CC5)C
Canonical_SMILES	N#Cc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CCN(CC1)C
InChI	1/C29H30ClN5O/c1-19-15-22(30)5-7-24(19)21-3-9-27(32-18-21)29(36)33-23-6-8-25-20(17-31)4-10-28(26(25)16-23)35-13-11-34(2)12-14-35/h3-5,7,9-10,15,18,23H,6,8,11-14,16H2,1-2H3,(H,33,36)/f/h33H
InChI_3D	1S/C29H30ClN5O/c1-19-15-22(30)5-7-24(19)21-3-9-27(32-18-21)29(36)33-23-6-8-25-20(17-31)4-10-28(26(25)16-23)35-13-11-34(2)12-14-35/h3-5,7,9-10,15,18,23H,6,8,11-14,16H2,1-2H3,(H,33,36)/t23-/m0/s1
AuxInfo	1/1/N:28,29,4,2,6,22,3,20,7,5,25,26,23,24,8,21,1,9,15,10,11,17,27,12,13,14,18,16,19,36,30,31,34,33,32,35/E:(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;d4;;;s1s2;s4d9;s3s11;d10;s13;s8d12;s5d14;s6d8;s7;s18;s13;s14;s20;;;s23;s24;s21s22;s15;;t1;s9d18;s16s23s24;s25s26s29;s19s27;d19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s34;/rC:-7.7252,2.6022,0;-7.4222,.898,0;2.5981,.4975,0;;-6.7735,.1294,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-7.08,1.8382,0;.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;-2.7124,-3.3365,0;-8.3705,3.3661,0;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;-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;-3.0945,-3.659,0;-2.3304,-3.0141,0;-2.39,-3.7186,0;-2.5981,.9976,0;
Duplicates	CHEMBL5187562_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p0.sdf