CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195136 (2537813)

Formula C₁₈H₁₇F₃N₆O

MW 390.37

InChIKey RNONVTYXWHLTIO-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.4067

PSA 77.15

MR 104.566

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.11445

PM7_Total_Energy_ev -5248.89961

PM7_Electronic_Energy_ev -38375.58334

PM7_Dipole_Debye 5.62613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 369.78

PM7_COSMO_Volue_cubic_ang 425.31

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.1763976474486415

OPENEYE_Name ~{N}-(1~{H}-indazol-6-yl)-4-[3-(trifluoromethyl)-2-pyridyl]piperazine-1-carboxamide

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)C(F)(F)F

Canonical_SMILES O=C(N1CCN(CC1)c1ncccc1C(F)(F)F)Nc1ccc2c(c1)[nH]nc2

InChI 1/C18H17F3N6O/c19-18(20,21)14-2-1-5-22-16(14)26-6-8-27(9-7-26)17(28)24-13-4-3-12-11-23-25-15(12)10-13/h1-5,10-11H,6-9H2,(H,23,25)(H,24,28)/f/h24-25H

InChI_3D 1S/C18H17F3N6O/c19-18(20,21)14-2-1-5-22-16(14)26-6-8-27(9-7-26)17(28)24-13-4-3-12-11-23-25-15(12)10-13/h1-5,10-11H,6-9H2,(H,23,25)(H,24,28)

AuxInfo 1/1/N:1,3,2,4,6,14,15,16,17,5,7,8,11,9,10,12,13,18,26,27,28,19,20,24,21,22,23,25/E:(6,7)(8,9)(19,20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2s7;s3;s5d8;s4d5;d9;;;;s14;s15;s9;d6s12;d7;s10s20;s12s14s15;s13s16s17;s11s13;d13;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s21;s24;/rC:-7.6053,4.3586,0;.868,-.4979,0;-7.5965,3.3586,0;;.868,1.5137,0;-6.7377,4.8663,0;2.6938,-.3126,0;1.736,-.0013,0;-6.729,2.8612,0;1.736,1.0058,0;0,1.0058,0;-5.8614,3.3688,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;-6.7213,1.1112,0;-5.8614,4.374,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-5.7213,1.1156,0;-7.7212,1.1068,0;-6.7168,.1112,0;-8.0401,4.6054,0;.8677,-.9979,0;-8.028,3.1061,0;-.4327,-.2506,0;.868,2.0137,0;-6.7421,5.3663,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.8483,1.7923,0;-.8689,2.0033,0;

Duplicates CHEMBL5195136

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195136.sdf

Formula	C₁₈H₁₇F₃N₆O
MW	390.37
InChIKey	RNONVTYXWHLTIO-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.4067
PSA	77.15
MR	104.566
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.11445
PM7_Total_Energy_ev	-5248.89961
PM7_Electronic_Energy_ev	-38375.58334
PM7_Dipole_Debye	5.62613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	369.78
PM7_COSMO_Volue_cubic_ang	425.31
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.1763976474486415
OPENEYE_Name	~{N}-(1~{H}-indazol-6-yl)-4-[3-(trifluoromethyl)-2-pyridyl]piperazine-1-carboxamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)C(F)(F)F
Canonical_SMILES	O=C(N1CCN(CC1)c1ncccc1C(F)(F)F)Nc1ccc2c(c1)[nH]nc2
InChI	1/C18H17F3N6O/c19-18(20,21)14-2-1-5-22-16(14)26-6-8-27(9-7-26)17(28)24-13-4-3-12-11-23-25-15(12)10-13/h1-5,10-11H,6-9H2,(H,23,25)(H,24,28)/f/h24-25H
InChI_3D	1S/C18H17F3N6O/c19-18(20,21)14-2-1-5-22-16(14)26-6-8-27(9-7-26)17(28)24-13-4-3-12-11-23-25-15(12)10-13/h1-5,10-11H,6-9H2,(H,23,25)(H,24,28)
AuxInfo	1/1/N:1,3,2,4,6,14,15,16,17,5,7,8,11,9,10,12,13,18,26,27,28,19,20,24,21,22,23,25/E:(6,7)(8,9)(19,20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2s7;s3;s5d8;s4d5;d9;;;;s14;s15;s9;d6s12;d7;s10s20;s12s14s15;s13s16s17;s11s13;d13;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s21;s24;/rC:-7.6053,4.3586,0;.868,-.4979,0;-7.5965,3.3586,0;;.868,1.5137,0;-6.7377,4.8663,0;2.6938,-.3126,0;1.736,-.0013,0;-6.729,2.8612,0;1.736,1.0058,0;0,1.0058,0;-5.8614,3.3688,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;-6.7213,1.1112,0;-5.8614,4.374,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-5.7213,1.1156,0;-7.7212,1.1068,0;-6.7168,.1112,0;-8.0401,4.6054,0;.8677,-.9979,0;-8.028,3.1061,0;-.4327,-.2506,0;.868,2.0137,0;-6.7421,5.3663,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.8483,1.7923,0;-.8689,2.0033,0;
Duplicates	CHEMBL5195136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195136.sdf