CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192313 (2534687)

Formula C₂₉H₃₆F₃N₅O₄

MW 575.63

InChIKey LYNNWZKNWDNDBW-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 5.3091

PSA 114.35

MR 144.582

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.11522

PM7_Total_Energy_ev -7557.5436

PM7_Electronic_Energy_ev -76144.30022

PM7_Dipole_Debye 7.88461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 506.42

PM7_COSMO_Volue_cubic_ang 688.86

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 3.343103550295858

OPENEYE_Name (2~{R})-~{N}'-cyclobutyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-~{N}-tetrahydropyran-4-yl-butanediamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(C(=O)NC4CCOCC4)CC(=O)NC5CCC5)C(F)(F)F

Canonical_SMILES O=C(C[C@H](C(=O)NC1CCOCC1)NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C(F)(F)F)NC1CCC1

InChI 1/C29H36F3N5O4/c30-29(31,32)22-11-4-3-10-21(22)25-16-24(36-37(25)20-8-1-2-9-20)28(40)35-23(17-26(38)33-18-6-5-7-18)27(39)34-19-12-14-41-15-13-19/h3-4,10-11,16,18-20,23H,1-2,5-9,12-15,17H2,(H,33,38)(H,34,39)(H,35,40)/f/h33-35H

InChI_3D 1S/C29H36F3N5O4/c30-29(31,32)22-11-4-3-10-21(22)25-16-24(36-37(25)20-8-1-2-9-20)28(40)35-23(17-26(38)33-18-6-5-7-18)27(39)34-19-12-14-41-15-13-19/h3-4,10-11,16,18-20,23H,1-2,5-9,12-15,17H2,(H,33,38)(H,34,39)(H,35,40)/t23-/m1/s1

AuxInfo 1/1/N:13,14,1,2,15,18,19,16,17,3,4,20,21,22,23,5,27,25,26,24,6,7,28,9,8,11,12,10,29,39,40,41,33,34,32,30,31,36,37,35,38/E:(1,2)(6,7)(8,9)(12,13)(14,15)(30,31,32)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;;s13;;s13;s14;s15;s15;;;s20;s21;s16s17;s18s19;s20s21;s11;s12s27;s7;d9;s8s24s30;s10s28;s11s25;s12s26;d10;d11;d12;s22s23;s29;s29;s29;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s32;s33;s34;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;;2.0284,-1.417,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.0344,.6447,0;-3.3684,2.8557,0;3.3166,3.0721,0;4.1842,2.5715,0;-3.91,-2.488,0;2.5711,2.4036,0;3.9737,1.5894,0;-3.6014,-1.5368,0;-4.8612,-2.1793,0;-6.2405,4.3347,0;-4.7704,5.2562,0;-6.7744,5.1864,0;-5.3043,6.1079,0;2.9784,1.4902,0;-4.5526,-1.2281,0;-5.2413,4.3739,0;-2.7258,1.5959,0;-2.4172,2.5471,0;.6214,-2.4398,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-4.0125,.4364,0;-3.5767,3.8338,0;-2.0006,.591,0;-2.365,-.0981,0;-4.1112,2.1863,0;-6.309,6.0773,0;.7277,-3.4342,0;.5152,-1.4455,0;-.3729,-2.5461,0;4.112,-2.0668,0;3.5075,-3.4389,0;3.2312,-.8534,0;2.0116,-3.5999,0;-.2944,-.4041,0;3.6107,3.4765,0;2.9455,3.4072,0;4.6596,2.4165,0;4.3877,3.0282,0;-4.0643,-2.9635,0;-3.4344,-2.6423,0;2.2777,2.8084,0;2.138,2.1537,0;3.9716,1.0894,0;4.4708,1.5357,0;-3.1258,-1.6911,0;-3.4471,-1.0612,0;-5.3368,-2.025,0;-5.0155,-2.6549,0;-6.1349,3.846,0;-6.7037,4.1463,0;-4.399,5.5909,0;-4.3766,4.9481,0;-7.1448,4.8506,0;-7.17,5.4922,0;-5.407,6.5972,0;-4.8406,6.2949,0;3.0807,1.0008,0;-5.0282,-1.0738,0;-5.3097,3.8786,0;-2.2502,1.4416,0;-3.2014,1.7502,0;-2.2629,3.0227,0;-1.0946,2.5732,0;-4.3472,.8079,0;-3.2052,4.1685,0;

Duplicates CHEMBL5192313

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192313.sdf

Formula	C₂₉H₃₆F₃N₅O₄
MW	575.63
InChIKey	LYNNWZKNWDNDBW-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	5.3091
PSA	114.35
MR	144.582
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.11522
PM7_Total_Energy_ev	-7557.5436
PM7_Electronic_Energy_ev	-76144.30022
PM7_Dipole_Debye	7.88461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	506.42
PM7_COSMO_Volue_cubic_ang	688.86
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	3.343103550295858
OPENEYE_Name	(2~{R})-~{N}'-cyclobutyl-2-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-~{N}-tetrahydropyran-4-yl-butanediamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(C(=O)NC4CCOCC4)CC(=O)NC5CCC5)C(F)(F)F
Canonical_SMILES	O=C(C[C@H](C(=O)NC1CCOCC1)NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C(F)(F)F)NC1CCC1
InChI	1/C29H36F3N5O4/c30-29(31,32)22-11-4-3-10-21(22)25-16-24(36-37(25)20-8-1-2-9-20)28(40)35-23(17-26(38)33-18-6-5-7-18)27(39)34-19-12-14-41-15-13-19/h3-4,10-11,16,18-20,23H,1-2,5-9,12-15,17H2,(H,33,38)(H,34,39)(H,35,40)/f/h33-35H
InChI_3D	1S/C29H36F3N5O4/c30-29(31,32)22-11-4-3-10-21(22)25-16-24(36-37(25)20-8-1-2-9-20)28(40)35-23(17-26(38)33-18-6-5-7-18)27(39)34-19-12-14-41-15-13-19/h3-4,10-11,16,18-20,23H,1-2,5-9,12-15,17H2,(H,33,38)(H,34,39)(H,35,40)/t23-/m1/s1
AuxInfo	1/1/N:13,14,1,2,15,18,19,16,17,3,4,20,21,22,23,5,27,25,26,24,6,7,28,9,8,11,12,10,29,39,40,41,33,34,32,30,31,36,37,35,38/E:(1,2)(6,7)(8,9)(12,13)(14,15)(30,31,32)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;;s13;;s13;s14;s15;s15;;;s20;s21;s16s17;s18s19;s20s21;s11;s12s27;s7;d9;s8s24s30;s10s28;s11s25;s12s26;d10;d11;d12;s22s23;s29;s29;s29;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s32;s33;s34;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;;2.0284,-1.417,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.0344,.6447,0;-3.3684,2.8557,0;3.3166,3.0721,0;4.1842,2.5715,0;-3.91,-2.488,0;2.5711,2.4036,0;3.9737,1.5894,0;-3.6014,-1.5368,0;-4.8612,-2.1793,0;-6.2405,4.3347,0;-4.7704,5.2562,0;-6.7744,5.1864,0;-5.3043,6.1079,0;2.9784,1.4902,0;-4.5526,-1.2281,0;-5.2413,4.3739,0;-2.7258,1.5959,0;-2.4172,2.5471,0;.6214,-2.4398,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-4.0125,.4364,0;-3.5767,3.8338,0;-2.0006,.591,0;-2.365,-.0981,0;-4.1112,2.1863,0;-6.309,6.0773,0;.7277,-3.4342,0;.5152,-1.4455,0;-.3729,-2.5461,0;4.112,-2.0668,0;3.5075,-3.4389,0;3.2312,-.8534,0;2.0116,-3.5999,0;-.2944,-.4041,0;3.6107,3.4765,0;2.9455,3.4072,0;4.6596,2.4165,0;4.3877,3.0282,0;-4.0643,-2.9635,0;-3.4344,-2.6423,0;2.2777,2.8084,0;2.138,2.1537,0;3.9716,1.0894,0;4.4708,1.5357,0;-3.1258,-1.6911,0;-3.4471,-1.0612,0;-5.3368,-2.025,0;-5.0155,-2.6549,0;-6.1349,3.846,0;-6.7037,4.1463,0;-4.399,5.5909,0;-4.3766,4.9481,0;-7.1448,4.8506,0;-7.17,5.4922,0;-5.407,6.5972,0;-4.8406,6.2949,0;3.0807,1.0008,0;-5.0282,-1.0738,0;-5.3097,3.8786,0;-2.2502,1.4416,0;-3.2014,1.7502,0;-2.2629,3.0227,0;-1.0946,2.5732,0;-4.3472,.8079,0;-3.2052,4.1685,0;
Duplicates	CHEMBL5192313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192313.sdf