CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192989_p0 (2535442)

Formula C₂₉H₃₈F₃N₅O

MW 529.65

InChIKey GQUIXQUDYWYLKF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.27

logP 5.3137

PSA 50.85

MR 155.858

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.21289

PM7_Total_Energy_ev -6699.45845

PM7_Electronic_Energy_ev -61155.43597

PM7_Dipole_Debye 6.77212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.187

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 535.93

PM7_COSMO_Volue_cubic_ang 643.72

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 8.187

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.2121896162528216

OPENEYE_Name ~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-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)N5CCN(CC5)C

Canonical_SMILES CN1CCN(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)/f/h34H

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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4412,3.2679,0;-5.0713,3.8614,0;-3.785,2.3235,0;-5.4152,2.9169,0;-.866,5.2604,0;;-2.4576,8.5064,0;-5.1158,1.2036,0;-.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;-3.1205,3.6515,0;-3.008,3.0183,0;-5.5636,3.9487,0;-5.0704,4.3614,0;-3.2925,2.2376,0;-3.7831,1.8235,0;-5.7381,2.5352,0;-5.8477,3.1678,0;-.3737,5.1732,0;-.321,-.3833,0;-1.9877,8.3355,0;-2.9275,8.6773,0;-2.2867,8.9763,0;-4.646,1.0326,0;-5.5856,1.3747,0;-5.2868,.7338,0;1.6161,-1.2553,0;-1.299,3.2604,0;

Duplicates CHEMBL5192989_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p0.sdf

Formula	C₂₉H₃₈F₃N₅O
MW	529.65
InChIKey	GQUIXQUDYWYLKF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.27
logP	5.3137
PSA	50.85
MR	155.858
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.21289
PM7_Total_Energy_ev	-6699.45845
PM7_Electronic_Energy_ev	-61155.43597
PM7_Dipole_Debye	6.77212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.187
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	535.93
PM7_COSMO_Volue_cubic_ang	643.72
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	8.187
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.2121896162528216
OPENEYE_Name	~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-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)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(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)/f/h34H
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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4412,3.2679,0;-5.0713,3.8614,0;-3.785,2.3235,0;-5.4152,2.9169,0;-.866,5.2604,0;;-2.4576,8.5064,0;-5.1158,1.2036,0;-.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;-3.1205,3.6515,0;-3.008,3.0183,0;-5.5636,3.9487,0;-5.0704,4.3614,0;-3.2925,2.2376,0;-3.7831,1.8235,0;-5.7381,2.5352,0;-5.8477,3.1678,0;-.3737,5.1732,0;-.321,-.3833,0;-1.9877,8.3355,0;-2.9275,8.6773,0;-2.2867,8.9763,0;-4.646,1.0326,0;-5.5856,1.3747,0;-5.2868,.7338,0;1.6161,-1.2553,0;-1.299,3.2604,0;
Duplicates	CHEMBL5192989_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192989_p0.sdf