CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199643_p7 (2542627)

Formula C₂₉H₄₁ClN₅O

MW 511.13

InChIKey YQCUSIGMTHKESF-UJAKDYAVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.27

logP 5.4709

PSA 52.05

MR 161.795

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.33245

PM7_Total_Energy_ev -5603.21321

PM7_Electronic_Energy_ev -57680.87563

PM7_Dipole_Debye 22.83776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 520.55

PM7_COSMO_Volue_cubic_ang 643.37

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 6.329

PM7_Global_Hardness_ev 3.1645

PM7_Global_Softness_ev 0.31600568810238583

PM7_Chemical_Potential_ev -6.5495

PM7_Electronigativity_ev 6.5495

PM7_Back_Donation_Energy_ev -0.791125

PM7_Electrophilicity_ev 6.77768213777848

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

SMILES c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCC(CC3)Nc4ccc(cc4C)Cl)N5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CC[C@H](CC1)Nc1ccc(cc1C)Cl)C

InChI 1/C29H40ClN5O/c1-20-4-9-28(34-16-14-33(3)15-17-34)26-19-24(6-7-25(20)26)32-29(36)35-12-10-23(11-13-35)31-27-8-5-22(30)18-21(27)2/h4-5,8-9,18,23-24,31H,6-7,10-17,19H2,1-3H3,(H,32,36)/p+1/fC29H41ClN5O/h32-33H/q+1

InChI_3D 1S/C29H40ClN5O/c1-20-4-9-28(34-16-14-33(3)15-17-34)26-19-24(6-7-25(20)26)32-29(36)35-12-10-23(11-13-35)31-27-8-5-22(30)18-21(27)2/h4-5,8-9,18,23-24,31H,6-7,10-17,19H2,1-3H3,(H,32,36)/p+1/t24-/m0/s1

AuxInfo 1/1/N:27,28,29,1,4,16,14,3,2,17,18,19,20,23,24,21,22,5,15,8,9,12,26,25,6,7,11,10,13,36,33,34,32,30,31,35/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s1d6;s5;s2d7;s3d9;s4d5;;s6;s7;s14;;;s17;s18;;;s21;s22;s15s16;s17s18;s8;s9;;s10s21s22;s13s19s20;s23s24s29;s11s26;s13s25;d13;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s32;/rC:-3.7852,7.3957,0;-4.1292,6.4507,0;.9434,-2.4709,0;.5987,-3.4151,0;-1.0311,-2.8201,0;-2.1529,6.8015,0;-2.4981,5.8569,0;-2.7993,7.5666,0;-.6864,-1.8759,0;-3.4874,5.6766,0;.2991,-1.706,0;-.3903,-3.5945,0;0,3.0104,0;-1.1678,6.9738,0;-1.8583,5.0847,0;-.5208,6.205,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0713,3.8614,0;-3.4412,3.2679,0;-5.4152,2.9169,0;-3.785,2.3235,0;-.866,5.2604,0;;-2.4576,8.5064,0;-1.3273,-1.1083,0;-6.291,1.2713,0;-4.086,4.0322,0;0,2.0104,0;-4.7737,2.1433,0;.642,-.7667,0;-.866,3.5104,0;.866,3.5104,0;-.7332,-4.5339,0;-4.106,7.7792,0;-4.6219,6.3653,0;1.4358,-2.3838,0;.9208,-3.7975,0;-1.5238,-2.905,0;-.7349,7.224,0;-1.3386,7.4437,0;-2.2923,4.8364,0;-1.688,4.6146,0;-.0879,5.9548,0;-.1996,6.5882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0704,4.3614,0;-5.5636,3.9487,0;-3.008,3.0183,0;-3.1205,3.6515,0;-5.8477,3.1678,0;-5.7381,2.5352,0;-3.7831,1.8235,0;-3.2925,2.2376,0;-.3737,5.1732,0;-.321,-.3833,0;-1.9877,8.3355,0;-2.9275,8.6773,0;-2.2867,8.9763,0;-1.7111,-1.4287,0;-.9435,-.7878,0;-1.6478,-.7245,0;-6.5401,1.7048,0;-6.0419,.8378,0;-6.7245,1.0222,0;1.1345,-.6803,0;-1.299,3.2604,0;-4.6018,1.6738,0;

Duplicates CHEMBL5199643_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.sdf

Formula	C₂₉H₄₁ClN₅O
MW	511.13
InChIKey	YQCUSIGMTHKESF-UJAKDYAVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.27
logP	5.4709
PSA	52.05
MR	161.795
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.33245
PM7_Total_Energy_ev	-5603.21321
PM7_Electronic_Energy_ev	-57680.87563
PM7_Dipole_Debye	22.83776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	520.55
PM7_COSMO_Volue_cubic_ang	643.37
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	6.329
PM7_Global_Hardness_ev	3.1645
PM7_Global_Softness_ev	0.31600568810238583
PM7_Chemical_Potential_ev	-6.5495
PM7_Electronigativity_ev	6.5495
PM7_Back_Donation_Energy_ev	-0.791125
PM7_Electrophilicity_ev	6.77768213777848
OPENEYE_Name	4-(4-chloro-2-methyl-anilino)-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]piperidine-1-carboxamide
SMILES	c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCC(CC3)Nc4ccc(cc4C)Cl)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CC[C@H](CC1)Nc1ccc(cc1C)Cl)C
InChI	1/C29H40ClN5O/c1-20-4-9-28(34-16-14-33(3)15-17-34)26-19-24(6-7-25(20)26)32-29(36)35-12-10-23(11-13-35)31-27-8-5-22(30)18-21(27)2/h4-5,8-9,18,23-24,31H,6-7,10-17,19H2,1-3H3,(H,32,36)/p+1/fC29H41ClN5O/h32-33H/q+1
InChI_3D	1S/C29H40ClN5O/c1-20-4-9-28(34-16-14-33(3)15-17-34)26-19-24(6-7-25(20)26)32-29(36)35-12-10-23(11-13-35)31-27-8-5-22(30)18-21(27)2/h4-5,8-9,18,23-24,31H,6-7,10-17,19H2,1-3H3,(H,32,36)/p+1/t24-/m0/s1
AuxInfo	1/1/N:27,28,29,1,4,16,14,3,2,17,18,19,20,23,24,21,22,5,15,8,9,12,26,25,6,7,11,10,13,36,33,34,32,30,31,35/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s1d6;s5;s2d7;s3d9;s4d5;;s6;s7;s14;;;s17;s18;;;s21;s22;s15s16;s17s18;s8;s9;;s10s21s22;s13s19s20;s23s24s29;s11s26;s13s25;d13;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s32;/rC:-3.7852,7.3957,0;-4.1292,6.4507,0;.9434,-2.4709,0;.5987,-3.4151,0;-1.0311,-2.8201,0;-2.1529,6.8015,0;-2.4981,5.8569,0;-2.7993,7.5666,0;-.6864,-1.8759,0;-3.4874,5.6766,0;.2991,-1.706,0;-.3903,-3.5945,0;0,3.0104,0;-1.1678,6.9738,0;-1.8583,5.0847,0;-.5208,6.205,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0713,3.8614,0;-3.4412,3.2679,0;-5.4152,2.9169,0;-3.785,2.3235,0;-.866,5.2604,0;;-2.4576,8.5064,0;-1.3273,-1.1083,0;-6.291,1.2713,0;-4.086,4.0322,0;0,2.0104,0;-4.7737,2.1433,0;.642,-.7667,0;-.866,3.5104,0;.866,3.5104,0;-.7332,-4.5339,0;-4.106,7.7792,0;-4.6219,6.3653,0;1.4358,-2.3838,0;.9208,-3.7975,0;-1.5238,-2.905,0;-.7349,7.224,0;-1.3386,7.4437,0;-2.2923,4.8364,0;-1.688,4.6146,0;-.0879,5.9548,0;-.1996,6.5882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0704,4.3614,0;-5.5636,3.9487,0;-3.008,3.0183,0;-3.1205,3.6515,0;-5.8477,3.1678,0;-5.7381,2.5352,0;-3.7831,1.8235,0;-3.2925,2.2376,0;-.3737,5.1732,0;-.321,-.3833,0;-1.9877,8.3355,0;-2.9275,8.6773,0;-2.2867,8.9763,0;-1.7111,-1.4287,0;-.9435,-.7878,0;-1.6478,-.7245,0;-6.5401,1.7048,0;-6.0419,.8378,0;-6.7245,1.0222,0;1.1345,-.6803,0;-1.299,3.2604,0;-4.6018,1.6738,0;
Duplicates	CHEMBL5199643_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199643_p7.sdf