CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194595_p0 (2537213)

Formula C₃₁H₃₄F₃N₅O₂

MW 565.64

InChIKey FTNWYJJOCRRJPU-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 6.3358

PSA 62.11

MR 161.152

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.76419

PM7_Total_Energy_ev -7184.62969

PM7_Electronic_Energy_ev -65188.47851

PM7_Dipole_Debye 3.67381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 584.55

PM7_COSMO_Volue_cubic_ang 663.26

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 3.0494466133584197

OPENEYE_Name [4-(trifluoromethyl)phenyl]methyl ~{N}-[2-ethyl-8-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)C(F)(F)F)CC)C)CN5CCN(CC5)C

Canonical_SMILES CCc1nc2n(c1NC(=O)OCc1ccc(cc1)C(F)(F)F)cc(cc2C)c1ccc(cc1)CN1CCN(CC1)C

InChI 1/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)/f/h36H

InChI_3D 1S/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)

AuxInfo 1/1/N:26,25,27,30,3,4,5,6,1,2,7,8,21,22,23,24,16,28,17,29,19,10,11,9,18,12,13,15,14,20,31,39,40,41,32,36,34,35,33,37,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33,34)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;;s21;s22;s19;;;s10;s11;s13s26;s12;s13d15;s14s15s17;s21s22s27;s23s24s28;s14s20;d20;s20s29;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;1.8482,7.1119,0;.5588,5.951,0;1.1756,7.8589,0;-.1138,6.698,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;.1912,7.6557,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-5.227,5.0033,0;-6.0901,3.4984,0;-4.3551,4.5033,0;-5.2182,2.9984,0;.8674,-1.4979,0;6.0358,.5024,0;-6.9577,4.9959,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-.4779,8.3989,0;2.6938,-.3126,0;1.736,1.0058,0;-6.0902,4.4984,0;-4.3464,3.4984,0;3.2346,2.9811,0;1.5874,3.5164,0;2.8746,4.6753,0;.2653,9.068,0;-1.2211,7.7298,0;-1.147,9.1421,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;2.3374,7.2151,0;.405,5.4752,0;1.3315,8.334,0;-.6026,6.5926,0;-.4327,-.2506,0;.868,2.0137,0;-5.5503,5.3848,0;-4.9071,5.3875,0;-6.2601,3.0282,0;-6.5826,3.5847,0;-4.1864,4.9739,0;-3.8622,4.4198,0;-4.8971,2.6151,0;-5.5392,2.615,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-7.2064,4.5621,0;-6.7089,5.4296,0;-7.3914,5.2446,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;3.7237,3.0851,0;

Duplicates CHEMBL5194595_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p0.sdf

Formula	C₃₁H₃₄F₃N₅O₂
MW	565.64
InChIKey	FTNWYJJOCRRJPU-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	6.3358
PSA	62.11
MR	161.152
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.76419
PM7_Total_Energy_ev	-7184.62969
PM7_Electronic_Energy_ev	-65188.47851
PM7_Dipole_Debye	3.67381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	584.55
PM7_COSMO_Volue_cubic_ang	663.26
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	3.0494466133584197
OPENEYE_Name	[4-(trifluoromethyl)phenyl]methyl ~{N}-[2-ethyl-8-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)C(F)(F)F)CC)C)CN5CCN(CC5)C
Canonical_SMILES	CCc1nc2n(c1NC(=O)OCc1ccc(cc1)C(F)(F)F)cc(cc2C)c1ccc(cc1)CN1CCN(CC1)C
InChI	1/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)/f/h36H
InChI_3D	1S/C31H34F3N5O2/c1-4-27-29(36-30(40)41-20-23-7-11-26(12-8-23)31(32,33)34)39-19-25(17-21(2)28(39)35-27)24-9-5-22(6-10-24)18-38-15-13-37(3)14-16-38/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,36,40)
AuxInfo	1/1/N:26,25,27,30,3,4,5,6,1,2,7,8,21,22,23,24,16,28,17,29,19,10,11,9,18,12,13,15,14,20,31,39,40,41,32,36,34,35,33,37,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(32,33,34)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;;s21;s22;s19;;;s10;s11;s13s26;s12;s13d15;s14s15s17;s21s22s27;s23s24s28;s14s20;d20;s20s29;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;1.8482,7.1119,0;.5588,5.951,0;1.1756,7.8589,0;-.1138,6.698,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;.1912,7.6557,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-5.227,5.0033,0;-6.0901,3.4984,0;-4.3551,4.5033,0;-5.2182,2.9984,0;.8674,-1.4979,0;6.0358,.5024,0;-6.9577,4.9959,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-.4779,8.3989,0;2.6938,-.3126,0;1.736,1.0058,0;-6.0902,4.4984,0;-4.3464,3.4984,0;3.2346,2.9811,0;1.5874,3.5164,0;2.8746,4.6753,0;.2653,9.068,0;-1.2211,7.7298,0;-1.147,9.1421,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;2.3374,7.2151,0;.405,5.4752,0;1.3315,8.334,0;-.6026,6.5926,0;-.4327,-.2506,0;.868,2.0137,0;-5.5503,5.3848,0;-4.9071,5.3875,0;-6.2601,3.0282,0;-6.5826,3.5847,0;-4.1864,4.9739,0;-3.8622,4.4198,0;-4.8971,2.6151,0;-5.5392,2.615,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-7.2064,4.5621,0;-6.7089,5.4296,0;-7.3914,5.2446,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;3.7237,3.0851,0;
Duplicates	CHEMBL5194595_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194595_p0.sdf