CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194792_m2_p0 (107975)

Formula C₉H₁₀FNO₂

MW 183.18

InChIKey JNFVSJNYOFOUDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.8512

PSA 44.48

MR 44.5024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.58769

PM7_Total_Energy_ev -2482.38415

PM7_Electronic_Energy_ev -12960.4352

PM7_Dipole_Debye 3.04445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 198.51

PM7_COSMO_Volue_cubic_ang 205.07

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.8252087912087913

OPENEYE_Name (6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methanamine

SMILES c1c2c(c(cc1F)CN)OCOC2

Canonical_SMILES NCc1cc(F)cc2c1OCOC2

InChI 1/C9H10FNO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5,11H2

InChI_3D 1S/C9H10FNO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5,11H2

AuxInfo 1/0/N:2,1,9,7,8,4,3,6,5,13,10,12,11/rA:23nCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;s4;s9;s5s8;s7s8;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.8679,1.5135,0;;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4748,.0022,0;.8676,-1.4978,0;.8673,-2.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5032,0;.8679,2.0135,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.3676,-1.498,0;.3676,-1.4976,0;1.3002,-2.7479,0;.4342,-2.7477,0;

Duplicates ChEBI194792_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p0.sdf

Formula	C₉H₁₀FNO₂
MW	183.18
InChIKey	JNFVSJNYOFOUDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.8512
PSA	44.48
MR	44.5024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.58769
PM7_Total_Energy_ev	-2482.38415
PM7_Electronic_Energy_ev	-12960.4352
PM7_Dipole_Debye	3.04445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	198.51
PM7_COSMO_Volue_cubic_ang	205.07
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.8252087912087913
OPENEYE_Name	(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methanamine
SMILES	c1c2c(c(cc1F)CN)OCOC2
Canonical_SMILES	NCc1cc(F)cc2c1OCOC2
InChI	1/C9H10FNO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5,11H2
InChI_3D	1S/C9H10FNO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5,11H2
AuxInfo	1/0/N:2,1,9,7,8,4,3,6,5,13,10,12,11/rA:23nCCCCCCCCCNOOFHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;s4;s9;s5s8;s7s8;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.8679,1.5135,0;;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4748,.0022,0;.8676,-1.4978,0;.8673,-2.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5032,0;.8679,2.0135,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.3676,-1.498,0;.3676,-1.4976,0;1.3002,-2.7479,0;.4342,-2.7477,0;
Duplicates	ChEBI194792_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p0.sdf