CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01986 (2236)

Formula C₇H₈FN

MW 125.15

InChIKey SLDLVGFPFFLYBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.2975

PSA 26.02

MR 35.7704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.65829

PM7_Total_Energy_ev -1619.77228

PM7_Electronic_Energy_ev -7055.03409

PM7_Dipole_Debye 3.17183

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 155.95

PM7_COSMO_Volue_cubic_ang 151.58

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.034255985267035

OPENEYE_Name 3-fluoro-2-methyl-aniline

SMILES c1cc(c(c(c1)F)C)N

Canonical_SMILES Cc1c(N)cccc1F

InChI 1/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3

InChI_3D 1S/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3

AuxInfo 1/0/N:7,1,3,2,4,6,5,9,8/rA:17nCCCCCCCNFHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates DB01986

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01986.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01986.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01986.sdf

Formula	C₇H₈FN
MW	125.15
InChIKey	SLDLVGFPFFLYBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.2975
PSA	26.02
MR	35.7704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.65829
PM7_Total_Energy_ev	-1619.77228
PM7_Electronic_Energy_ev	-7055.03409
PM7_Dipole_Debye	3.17183
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	155.95
PM7_COSMO_Volue_cubic_ang	151.58
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.034255985267035
OPENEYE_Name	3-fluoro-2-methyl-aniline
SMILES	c1cc(c(c(c1)F)C)N
Canonical_SMILES	Cc1c(N)cccc1F
InChI	1/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
InChI_3D	1S/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
AuxInfo	1/0/N:7,1,3,2,4,6,5,9,8/rA:17nCCCCCCCNFHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	DB01986
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01986.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01986.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01986.sdf