CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185963 (2527783)

Formula C₁₇H₈F₈N₂

MW 392.26

InChIKey DMPVDYVURXRWKL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 6.3672

PSA 24.92

MR 81.2067

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.97982

PM7_Total_Energy_ev -6293.82396

PM7_Electronic_Energy_ev -37695.08405

PM7_Dipole_Debye 6.17007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -2.162

PM7_COSMO_Area_square_ang 347.31

PM7_COSMO_Volue_cubic_ang 382.93

PM7_Electron_Affinity_ev 2.162

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -5.74

PM7_Electronigativity_ev 5.74

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 4.604192286193404

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

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(c(c3)F)F)C(F)(F)F

Canonical_SMILES Fc1ccc(cc1F)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C17H8F8N2/c18-11-4-2-9(6-12(11)19)26-14-7-15(17(23,24)25)27-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H,(H,26,27)/f/h26H

InChI_3D 1S/C17H8F8N2/c18-11-4-2-9(6-12(11)19)26-14-7-15(17(23,24)25)27-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H,(H,26,27)

AuxInfo 1/1/N:2,3,1,4,5,6,7,9,11,8,13,14,10,12,15,16,17,20,21,22,23,24,25,26,27,19,18/E:(20,21,22)(23,24,25)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFFFHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s7;s9;s15;s10d15;s11s12;s13;s14;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s19;/rC:.8707,-.4993,0;;4.1048,-3.3887,0;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.7009,-3.9095,0;6.7224,-1.9019,0;-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;3.6701,-3.6357,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5185963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185963.sdf

Formula	C₁₇H₈F₈N₂
MW	392.26
InChIKey	DMPVDYVURXRWKL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	6.3672
PSA	24.92
MR	81.2067
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.97982
PM7_Total_Energy_ev	-6293.82396
PM7_Electronic_Energy_ev	-37695.08405
PM7_Dipole_Debye	6.17007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-2.162
PM7_COSMO_Area_square_ang	347.31
PM7_COSMO_Volue_cubic_ang	382.93
PM7_Electron_Affinity_ev	2.162
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-5.74
PM7_Electronigativity_ev	5.74
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	4.604192286193404
OPENEYE_Name	~{N}-(3,4-difluorophenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(c(c3)F)F)C(F)(F)F
Canonical_SMILES	Fc1ccc(cc1F)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C17H8F8N2/c18-11-4-2-9(6-12(11)19)26-14-7-15(17(23,24)25)27-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H,(H,26,27)/f/h26H
InChI_3D	1S/C17H8F8N2/c18-11-4-2-9(6-12(11)19)26-14-7-15(17(23,24)25)27-13-5-8(16(20,21)22)1-3-10(13)14/h1-7H,(H,26,27)
AuxInfo	1/1/N:2,3,1,4,5,6,7,9,11,8,13,14,10,12,15,16,17,20,21,22,23,24,25,26,27,19,18/E:(20,21,22)(23,24,25)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFFFHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s7;s9;s15;s10d15;s11s12;s13;s14;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s19;/rC:.8707,-.4993,0;;4.1048,-3.3887,0;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.7009,-3.9095,0;6.7224,-1.9019,0;-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;3.6701,-3.6357,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5185963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185963.sdf