CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188396 (2530371)

Formula C₁₇H₁₁F₆N₃O

MW 387.29

InChIKey ZCPDAEHFFRQBBV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.4926

PSA 47.04

MR 85.5777

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.93226

PM7_Total_Energy_ev -5884.21191

PM7_Electronic_Energy_ev -37145.4574

PM7_Dipole_Debye 6.46334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -2.002

PM7_COSMO_Area_square_ang 358.51

PM7_COSMO_Volue_cubic_ang 390.43

PM7_Electron_Affinity_ev 2.002

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 4.314522190201729

OPENEYE_Name ~{N}-(6-methoxy-3-pyridyl)-2,7-bis(trifluoromethyl)quinolin-4-amine

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(nc3)OC)C(F)(F)F

Canonical_SMILES COc1ccc(cn1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C17H11F6N3O/c1-27-15-5-3-10(8-24-15)25-13-7-14(17(21,22)23)26-12-6-9(16(18,19)20)2-4-11(12)13/h2-8H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C17H11F6N3O/c1-27-15-5-3-10(8-24-15)25-13-7-14(17(21,22)23)26-12-6-9(16(18,19)20)2-4-11(12)13/h2-8H,1H3,(H,25,26)

AuxInfo 1/1/N:15,2,3,1,4,5,6,7,9,11,8,10,12,13,14,16,17,22,23,24,25,26,27,18,20,19,21/E:(18,19,20)(21,22,23)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d7;d6s8;s6;s4;;s9;s13;s7d14;s10d13;s11s12;s14s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s20;/rC:.8707,-.4993,0;;4.3311,-1.5162,0;5.1965,-2.0173,0;.8707,1.5185,0;3.4805,-.0073,0;3.4574,-3.0153,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4615,-2.0101,0;2.6039,-.5053,0;3.4848,1.0014,0;5.1924,-3.0225,0;6.9244,-3.0245,0;-.8675,1.5063,0;4.3535,1.4968,0;4.3228,-3.5266,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.0578,-3.5235,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;4.3332,-1.0162,0;5.6302,-1.7684,0;.8707,2.0185,0;3.9121,-.2597,0;3.0226,-3.2622,0;6.6749,-2.5912,0;7.1739,-3.4578,0;7.3577,-2.775,0;2.1639,-1.7529,0;

Duplicates CHEMBL5188396

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188396.sdf

Formula	C₁₇H₁₁F₆N₃O
MW	387.29
InChIKey	ZCPDAEHFFRQBBV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.4926
PSA	47.04
MR	85.5777
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.93226
PM7_Total_Energy_ev	-5884.21191
PM7_Electronic_Energy_ev	-37145.4574
PM7_Dipole_Debye	6.46334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-2.002
PM7_COSMO_Area_square_ang	358.51
PM7_COSMO_Volue_cubic_ang	390.43
PM7_Electron_Affinity_ev	2.002
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	4.314522190201729
OPENEYE_Name	~{N}-(6-methoxy-3-pyridyl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(nc3)OC)C(F)(F)F
Canonical_SMILES	COc1ccc(cn1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C17H11F6N3O/c1-27-15-5-3-10(8-24-15)25-13-7-14(17(21,22)23)26-12-6-9(16(18,19)20)2-4-11(12)13/h2-8H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C17H11F6N3O/c1-27-15-5-3-10(8-24-15)25-13-7-14(17(21,22)23)26-12-6-9(16(18,19)20)2-4-11(12)13/h2-8H,1H3,(H,25,26)
AuxInfo	1/1/N:15,2,3,1,4,5,6,7,9,11,8,10,12,13,14,16,17,22,23,24,25,26,27,18,20,19,21/E:(18,19,20)(21,22,23)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d7;d6s8;s6;s4;;s9;s13;s7d14;s10d13;s11s12;s14s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s20;/rC:.8707,-.4993,0;;4.3311,-1.5162,0;5.1965,-2.0173,0;.8707,1.5185,0;3.4805,-.0073,0;3.4574,-3.0153,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4615,-2.0101,0;2.6039,-.5053,0;3.4848,1.0014,0;5.1924,-3.0225,0;6.9244,-3.0245,0;-.8675,1.5063,0;4.3535,1.4968,0;4.3228,-3.5266,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.0578,-3.5235,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;4.3332,-1.0162,0;5.6302,-1.7684,0;.8707,2.0185,0;3.9121,-.2597,0;3.0226,-3.2622,0;6.6749,-2.5912,0;7.1739,-3.4578,0;7.3577,-2.775,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5188396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188396.sdf