CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187562_p7 (2529485)

Formula C₂₉H₃₁ClN₅O

MW 501.05

InChIKey ZZYIHCIVJHNDIT-IGYWIMCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 5.22918

PSA 73.46

MR 151.536

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.42101

PM7_Total_Energy_ev -5466.63368

PM7_Electronic_Energy_ev -52255.25813

PM7_Dipole_Debye 22.85016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 508.22

PM7_COSMO_Volue_cubic_ang 614.61

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -7.464

PM7_Electronigativity_ev 7.464

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 7.3731201694018

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

SMILES C(#N)c1ccc(c2c1CCC(C2)NC(=O)c3ccc(cn3)c4ccc(cc4C)Cl)N5CC[NH+](CC5)C

Canonical_SMILES N#Cc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CC[N@H+](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)/p+1/fC29H31ClN5O/h33-34H/q+1

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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-5.2802,6.866,0;-3.6564,7.4652,0;2.5981,.4975,0;;-2.6654,7.2936,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-4.295,6.695,0;.8675,.4975,0;1.7328,-.0038,0;-3.9528,5.7536,0;-2.9617,5.5832,0;1.7284,-1.0038,0;-2.3132,6.3517,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.5923,4.9848,0;-2.6101,4.6441,0;-4.2472,4.041,0;-.9856,5.2415,0;-.6895,6.9508,0;.0048,5.0699,0;.3008,6.7793,0;-3.2561,3.8707,0;.861,-1.5013,0;1.7792,4.4986,0;-6.2655,7.037,0;0,2.0104,0;-1.3279,6.1811,0;.6528,5.838,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;-3.8294,7.9343,0;2.5981,.9975,0;0,-.5,0;-2.3463,7.6785,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.0247,4.7337,0;-4.915,5.3667,0;-2.1788,4.897,0;-2.287,4.2625,0;-4.2455,3.541,0;-4.7394,3.953,0;-1.4779,5.1541,0;-.9845,4.7415,0;-.5204,7.4213,0;-1.1237,7.1987,0;-.1657,4.5999,0;.4376,4.8196,0;.7926,6.8695,0;.2984,7.2793,0;-3.4254,3.4002,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;1.3965,4.1768,0;2.1619,4.8205,0;2.101,4.116,0;-1.3057,3.2514,0;1.0846,6.0901,0;

Duplicates CHEMBL5187562_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p7.sdf

Formula	C₂₉H₃₁ClN₅O
MW	501.05
InChIKey	ZZYIHCIVJHNDIT-IGYWIMCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	5.22918
PSA	73.46
MR	151.536
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.42101
PM7_Total_Energy_ev	-5466.63368
PM7_Electronic_Energy_ev	-52255.25813
PM7_Dipole_Debye	22.85016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	508.22
PM7_COSMO_Volue_cubic_ang	614.61
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-7.464
PM7_Electronigativity_ev	7.464
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	7.3731201694018
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-cyano-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(c2c1CCC(C2)NC(=O)c3ccc(cn3)c4ccc(cc4C)Cl)N5CC[NH+](CC5)C
Canonical_SMILES	N#Cc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CC[N@H+](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)/p+1/fC29H31ClN5O/h33-34H/q+1
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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-5.2802,6.866,0;-3.6564,7.4652,0;2.5981,.4975,0;;-2.6654,7.2936,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-4.295,6.695,0;.8675,.4975,0;1.7328,-.0038,0;-3.9528,5.7536,0;-2.9617,5.5832,0;1.7284,-1.0038,0;-2.3132,6.3517,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.5923,4.9848,0;-2.6101,4.6441,0;-4.2472,4.041,0;-.9856,5.2415,0;-.6895,6.9508,0;.0048,5.0699,0;.3008,6.7793,0;-3.2561,3.8707,0;.861,-1.5013,0;1.7792,4.4986,0;-6.2655,7.037,0;0,2.0104,0;-1.3279,6.1811,0;.6528,5.838,0;-1.7379,3.0001,0;-2.5995,1.4976,0;4.3377,-1.5127,0;-3.8294,7.9343,0;2.5981,.9975,0;0,-.5,0;-2.3463,7.6785,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.0247,4.7337,0;-4.915,5.3667,0;-2.1788,4.897,0;-2.287,4.2625,0;-4.2455,3.541,0;-4.7394,3.953,0;-1.4779,5.1541,0;-.9845,4.7415,0;-.5204,7.4213,0;-1.1237,7.1987,0;-.1657,4.5999,0;.4376,4.8196,0;.7926,6.8695,0;.2984,7.2793,0;-3.4254,3.4002,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;1.3965,4.1768,0;2.1619,4.8205,0;2.101,4.116,0;-1.3057,3.2514,0;1.0846,6.0901,0;
Duplicates	CHEMBL5187562_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187562_p7.sdf