CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188609 (102914)

Formula C₁₇H₁₅FN₂

MW 266.32

InChIKey GISLSUFIPBZBKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.1069

PSA 16.13

MR 81.344

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.01236

PM7_Total_Energy_ev -3127.54807

PM7_Electronic_Energy_ev -20680.93066

PM7_Dipole_Debye 3.19965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.924

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 294.34

PM7_COSMO_Volue_cubic_ang 319.88

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 7.924

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 2.627734375

OPENEYE_Name 3-(2-fluorophenyl)-~{N},~{N}-dimethyl-quinolin-7-amine

SMILES c1ccc(c(c1)c2cc3ccc(cc3nc2)N(C)C)F

Canonical_SMILES Fc1ccccc1c1cnc2c(c1)ccc(c2)N(C)C

InChI 1/C17H15FN2/c1-20(2)14-8-7-12-9-13(11-19-17(12)10-14)15-5-3-4-6-16(15)18/h3-11H,1-2H3

InChI_3D 1S/C17H15FN2/c1-20(2)14-8-7-12-9-13(11-19-17(12)10-14)15-5-3-4-6-16(15)18/h3-11H,1-2H3

AuxInfo 1/0/N:16,17,1,2,4,6,3,5,7,8,9,10,12,14,11,15,13,20,18,19/E:(1,2)/rA:35nCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;s3d7;d4;s7d9s11;s8s10;s5d8;d6s11;;;s9d13;s14s16s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;/rC:6.0788,-.5167,0;6.0791,-1.5167,0;.8707,-.4993,0;5.2156,-.0119,0;;5.2072,-2.017,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;1.7414,1.0089,0;0,1.0089,0;4.3351,-1.5173,0;-2.3827,1.3768,0;-1.5211,2.8794,0;2.6125,1.5125,0;-1.5181,1.8794,0;3.4677,-2.015,0;6.5125,-.2679,0;6.5118,-1.7673,0;.8712,-.9993,0;5.2176,.4881,0;-.4326,-.2506,0;5.2073,-2.517,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9191,1.2491,0;-2.1314,.9446,0;-2.8149,1.1256,0;-2.634,1.8091,0;-2.0211,2.8779,0;-1.0211,2.8809,0;-1.5226,3.3794,0;

Duplicates ChEBI188609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188609.sdf

Formula	C₁₇H₁₅FN₂
MW	266.32
InChIKey	GISLSUFIPBZBKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.1069
PSA	16.13
MR	81.344
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.01236
PM7_Total_Energy_ev	-3127.54807
PM7_Electronic_Energy_ev	-20680.93066
PM7_Dipole_Debye	3.19965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.924
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	294.34
PM7_COSMO_Volue_cubic_ang	319.88
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	7.924
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	2.627734375
OPENEYE_Name	3-(2-fluorophenyl)-~{N},~{N}-dimethyl-quinolin-7-amine
SMILES	c1ccc(c(c1)c2cc3ccc(cc3nc2)N(C)C)F
Canonical_SMILES	Fc1ccccc1c1cnc2c(c1)ccc(c2)N(C)C
InChI	1/C17H15FN2/c1-20(2)14-8-7-12-9-13(11-19-17(12)10-14)15-5-3-4-6-16(15)18/h3-11H,1-2H3
InChI_3D	1S/C17H15FN2/c1-20(2)14-8-7-12-9-13(11-19-17(12)10-14)15-5-3-4-6-16(15)18/h3-11H,1-2H3
AuxInfo	1/0/N:16,17,1,2,4,6,3,5,7,8,9,10,12,14,11,15,13,20,18,19/E:(1,2)/rA:35nCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;s3d7;d4;s7d9s11;s8s10;s5d8;d6s11;;;s9d13;s14s16s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;/rC:6.0788,-.5167,0;6.0791,-1.5167,0;.8707,-.4993,0;5.2156,-.0119,0;;5.2072,-2.017,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;1.7414,1.0089,0;0,1.0089,0;4.3351,-1.5173,0;-2.3827,1.3768,0;-1.5211,2.8794,0;2.6125,1.5125,0;-1.5181,1.8794,0;3.4677,-2.015,0;6.5125,-.2679,0;6.5118,-1.7673,0;.8712,-.9993,0;5.2176,.4881,0;-.4326,-.2506,0;5.2073,-2.517,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9191,1.2491,0;-2.1314,.9446,0;-2.8149,1.1256,0;-2.634,1.8091,0;-2.0211,2.8779,0;-1.0211,2.8809,0;-1.5226,3.3794,0;
Duplicates	ChEBI188609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188609.sdf