CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194334_p7 (2536943)

Formula C₁₅H₁₃F₆N₂O

MW 351.28

InChIKey XACHNJLSFCEBTC-SMLVSSJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.5931

PSA 26.61

MR 78.3687

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.97934

PM7_Total_Energy_ev -5472.60662

PM7_Electronic_Energy_ev -34081.27908

PM7_Dipole_Debye 2.99418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.89

PM7_LUMO_Energy_ev -6.28

PM7_COSMO_Area_square_ang 318.1

PM7_COSMO_Volue_cubic_ang 357.35

PM7_Electron_Affinity_ev 6.28

PM7_Ionization_Energy_ev 12.89

PM7_Energy_Gap_ev 6.61

PM7_Global_Hardness_ev 3.305

PM7_Global_Softness_ev 0.30257186081694404

PM7_Chemical_Potential_ev -9.585

PM7_Electronigativity_ev 9.585

PM7_Back_Donation_Energy_ev -0.82625

PM7_Electrophilicity_ev 13.898975037821483

OPENEYE_Name 4-[2,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]morpholine

SMILES c1cc(cc2c1c(cc([nH+]2)C(F)(F)F)N3CCOCC3)C(F)(F)F

Canonical_SMILES FC(c1cc(N2CCOCC2)c2c([nH+]1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C15H12F6N2O/c16-14(17,18)9-1-2-10-11(7-9)22-13(15(19,20)21)8-12(10)23-3-5-24-6-4-23/h1-2,7-8H,3-6H2/p+1/fC15H13F6N2O/h22H/q+1

InChI_3D 1S/C15H12F6N2O/c16-14(17,18)9-1-2-10-11(7-9)22-13(15(19,20)21)8-12(10)23-3-5-24-6-4-23/h1-2,7-8H,3-6H2/p+1

AuxInfo 1/1/N:2,1,10,11,12,13,3,4,6,5,7,8,9,14,15,19,20,21,22,23,24,16,17,18/E:(3,4)(5,6)(16,17,18)(19,20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;;s10;s11;s6;s9;s7d9;s8s10s11;s12s13;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4589,-2.7576,0;1.7239,-2.7479,0;3.4532,-3.7628,0;1.7183,-3.7531,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5941,-2.2553,0;2.5829,-4.2656,0;-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;.8707,2.0185,0;3.9121,-.2597,0;3.6316,-2.2884,0;3.9509,-2.8467,0;1.2309,-2.8315,0;1.5564,-2.2768,0;3.946,-3.6777,0;3.6235,-4.2329,0;1.5428,-4.2213,0;1.2265,-3.6626,0;2.614,2.0125,0;

Duplicates CHEMBL5194334_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194334_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194334_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194334_p7.sdf

Formula	C₁₅H₁₃F₆N₂O
MW	351.28
InChIKey	XACHNJLSFCEBTC-SMLVSSJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.5931
PSA	26.61
MR	78.3687
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.97934
PM7_Total_Energy_ev	-5472.60662
PM7_Electronic_Energy_ev	-34081.27908
PM7_Dipole_Debye	2.99418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.89
PM7_LUMO_Energy_ev	-6.28
PM7_COSMO_Area_square_ang	318.1
PM7_COSMO_Volue_cubic_ang	357.35
PM7_Electron_Affinity_ev	6.28
PM7_Ionization_Energy_ev	12.89
PM7_Energy_Gap_ev	6.61
PM7_Global_Hardness_ev	3.305
PM7_Global_Softness_ev	0.30257186081694404
PM7_Chemical_Potential_ev	-9.585
PM7_Electronigativity_ev	9.585
PM7_Back_Donation_Energy_ev	-0.82625
PM7_Electrophilicity_ev	13.898975037821483
OPENEYE_Name	4-[2,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]morpholine
SMILES	c1cc(cc2c1c(cc([nH+]2)C(F)(F)F)N3CCOCC3)C(F)(F)F
Canonical_SMILES	FC(c1cc(N2CCOCC2)c2c([nH+]1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C15H12F6N2O/c16-14(17,18)9-1-2-10-11(7-9)22-13(15(19,20)21)8-12(10)23-3-5-24-6-4-23/h1-2,7-8H,3-6H2/p+1/fC15H13F6N2O/h22H/q+1
InChI_3D	1S/C15H12F6N2O/c16-14(17,18)9-1-2-10-11(7-9)22-13(15(19,20)21)8-12(10)23-3-5-24-6-4-23/h1-2,7-8H,3-6H2/p+1
AuxInfo	1/1/N:2,1,10,11,12,13,3,4,6,5,7,8,9,14,15,19,20,21,22,23,24,16,17,18/E:(3,4)(5,6)(16,17,18)(19,20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;;s10;s11;s6;s9;s7d9;s8s10s11;s12s13;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4589,-2.7576,0;1.7239,-2.7479,0;3.4532,-3.7628,0;1.7183,-3.7531,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5941,-2.2553,0;2.5829,-4.2656,0;-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;.8707,2.0185,0;3.9121,-.2597,0;3.6316,-2.2884,0;3.9509,-2.8467,0;1.2309,-2.8315,0;1.5564,-2.2768,0;3.946,-3.6777,0;3.6235,-4.2329,0;1.5428,-4.2213,0;1.2265,-3.6626,0;2.614,2.0125,0;
Duplicates	CHEMBL5194334_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194334_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194334_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194334_p7.sdf