CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192989_p7 (2535443)

Formula C₂₉H₃₉F₃N₅O

MW 530.66

InChIKey GQUIXQUDYWYLKF-WLMZIPAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 38

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 5.5279

PSA 52.05

MR 156.821

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.48127

PM7_Total_Energy_ev -6706.78104

PM7_Electronic_Energy_ev -63076.31089

PM7_Dipole_Debye 21.5457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.32

PM7_LUMO_Energy_ev -3.383

PM7_COSMO_Area_square_ang 525.49

PM7_COSMO_Volue_cubic_ang 645.7

PM7_Electron_Affinity_ev 3.383

PM7_Ionization_Energy_ev 10.32

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -6.8515

PM7_Electronigativity_ev 6.8515

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 6.767053805679689

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

SMILES c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCC(CC3)Nc4ccc(cc4)C(F)(F)F)N5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CC[C@H](CC1)Nc1ccc(cc1)C(F)(F)F)C

InChI 1/C29H38F3N5O/c1-20-3-10-27(36-17-15-35(2)16-18-36)26-19-24(8-9-25(20)26)34-28(38)37-13-11-23(12-14-37)33-22-6-4-21(5-7-22)29(30,31)32/h3-7,10,23-24,33H,8-9,11-19H2,1-2H3,(H,34,38)/p+1/fC29H39F3N5O/h34-35H/q+1

InChI_3D 1S/C29H38F3N5O/c1-20-3-10-27(36-17-15-35(2)16-18-36)26-19-24(8-9-25(20)26)34-28(38)37-13-11-23(12-14-37)33-22-6-4-21(5-7-22)29(30,31)32/h3-7,10,23-24,33H,8-9,11-19H2,1-2H3,(H,34,38)/p+1/t24-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,5,6,16,14,4,17,18,19,20,23,24,21,22,15,10,9,12,26,25,7,8,11,13,29,36,37,38,33,34,32,30,31,35/E:(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(30,31,32)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;s7;s8;s14;;;s17;s18;;;s21;s22;s15s16;s17s18;s10;;s9;s11s21s22;s13s19s20;s23s24s28;s12s26;s13s25;d13;s29;s29;s29;s1;s2;s3;s4;s5;s6;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;s33;s34;s32;/rC:-3.7852,7.3957,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-4.1292,6.4507,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-2.1529,6.8015,0;-2.4981,5.8569,0;.0912,-4.1695,0;-2.7993,7.5666,0;-3.4874,5.6766,0;.7807,-2.281,0;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;-6.291,1.2713,0;-.2517,-5.1089,0;-4.086,4.0322,0;0,2.0104,0;-4.7737,2.1433,0;1.1236,-1.3417,0;-.866,3.5104,0;.866,3.5104,0;.6877,-5.4518,0;-1.1911,-4.766,0;-.5946,-6.0482,0;-4.106,7.7792,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-4.6219,6.3653,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.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;-6.5401,1.7048,0;-6.0419,.8378,0;-6.7245,1.0222,0;1.6161,-1.2553,0;-1.299,3.2604,0;-4.6018,1.6738,0;

Duplicates CHEMBL5192989_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p7.sdf

Formula	C₂₉H₃₉F₃N₅O
MW	530.66
InChIKey	GQUIXQUDYWYLKF-WLMZIPAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	38
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	5.5279
PSA	52.05
MR	156.821
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.48127
PM7_Total_Energy_ev	-6706.78104
PM7_Electronic_Energy_ev	-63076.31089
PM7_Dipole_Debye	21.5457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.32
PM7_LUMO_Energy_ev	-3.383
PM7_COSMO_Area_square_ang	525.49
PM7_COSMO_Volue_cubic_ang	645.7
PM7_Electron_Affinity_ev	3.383
PM7_Ionization_Energy_ev	10.32
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-6.8515
PM7_Electronigativity_ev	6.8515
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	6.767053805679689
OPENEYE_Name	~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-4-[4-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILES	c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCC(CC3)Nc4ccc(cc4)C(F)(F)F)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CC[C@H](CC1)Nc1ccc(cc1)C(F)(F)F)C
InChI	1/C29H38F3N5O/c1-20-3-10-27(36-17-15-35(2)16-18-36)26-19-24(8-9-25(20)26)34-28(38)37-13-11-23(12-14-37)33-22-6-4-21(5-7-22)29(30,31)32/h3-7,10,23-24,33H,8-9,11-19H2,1-2H3,(H,34,38)/p+1/fC29H39F3N5O/h34-35H/q+1
InChI_3D	1S/C29H38F3N5O/c1-20-3-10-27(36-17-15-35(2)16-18-36)26-19-24(8-9-25(20)26)34-28(38)37-13-11-23(12-14-37)33-22-6-4-21(5-7-22)29(30,31)32/h3-7,10,23-24,33H,8-9,11-19H2,1-2H3,(H,34,38)/p+1/t24-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,5,6,16,14,4,17,18,19,20,23,24,21,22,15,10,9,12,26,25,7,8,11,13,29,36,37,38,33,34,32,30,31,35/E:(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(30,31,32)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;s7;s8;s14;;;s17;s18;;;s21;s22;s15s16;s17s18;s10;;s9;s11s21s22;s13s19s20;s23s24s28;s12s26;s13s25;d13;s29;s29;s29;s1;s2;s3;s4;s5;s6;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;s33;s34;s32;/rC:-3.7852,7.3957,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-4.1292,6.4507,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-2.1529,6.8015,0;-2.4981,5.8569,0;.0912,-4.1695,0;-2.7993,7.5666,0;-3.4874,5.6766,0;.7807,-2.281,0;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;-6.291,1.2713,0;-.2517,-5.1089,0;-4.086,4.0322,0;0,2.0104,0;-4.7737,2.1433,0;1.1236,-1.3417,0;-.866,3.5104,0;.866,3.5104,0;.6877,-5.4518,0;-1.1911,-4.766,0;-.5946,-6.0482,0;-4.106,7.7792,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-4.6219,6.3653,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.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;-6.5401,1.7048,0;-6.0419,.8378,0;-6.7245,1.0222,0;1.6161,-1.2553,0;-1.299,3.2604,0;-4.6018,1.6738,0;
Duplicates	CHEMBL5192989_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p7.sdf