CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194792_m2_p7 (107976)

Formula C₉H₁₁FNO₂

MW 184.19

InChIKey JNFVSJNYOFOUDD-OUMVQSQENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.4341

PSA 46.1

MR 45.7601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.28946

PM7_Total_Energy_ev -2489.29588

PM7_Electronic_Energy_ev -13277.89085

PM7_Dipole_Debye 12.15191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.927

PM7_LUMO_Energy_ev -4.328

PM7_COSMO_Area_square_ang 200.22

PM7_COSMO_Volue_cubic_ang 205.05

PM7_Electron_Affinity_ev 4.328

PM7_Ionization_Energy_ev 12.927

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -8.6275

PM7_Electronigativity_ev 8.6275

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 8.656094458657984

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

SMILES c1c2c(c(cc1F)C[NH3+])OCOC2

Canonical_SMILES [NH3+]Cc1cc(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/p+1/fC9H11FNO2/h11H/q+1

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

AuxInfo 1/1/N:2,1,9,7,8,4,3,6,5,13,10,12,11/F:m/rA:24nCCCCCCCCCN+OOFHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;s4;s9;s5s8;s7s8;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;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;.3676,-1.4976,0;1.3676,-1.498,0;1.3673,-2.498,0;.3673,-2.4976,0;.8671,-2.9978,0;

Duplicates ChEBI194792_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p7.sdf

Formula	C₉H₁₁FNO₂
MW	184.19
InChIKey	JNFVSJNYOFOUDD-OUMVQSQENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.4341
PSA	46.1
MR	45.7601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.28946
PM7_Total_Energy_ev	-2489.29588
PM7_Electronic_Energy_ev	-13277.89085
PM7_Dipole_Debye	12.15191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.927
PM7_LUMO_Energy_ev	-4.328
PM7_COSMO_Area_square_ang	200.22
PM7_COSMO_Volue_cubic_ang	205.05
PM7_Electron_Affinity_ev	4.328
PM7_Ionization_Energy_ev	12.927
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-8.6275
PM7_Electronigativity_ev	8.6275
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	8.656094458657984
OPENEYE_Name	(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methylammonium
SMILES	c1c2c(c(cc1F)C[NH3+])OCOC2
Canonical_SMILES	[NH3+]Cc1cc(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/p+1/fC9H11FNO2/h11H/q+1
InChI_3D	1S/C9H10FNO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5,11H2/p+1
AuxInfo	1/1/N:2,1,9,7,8,4,3,6,5,13,10,12,11/F:m/rA:24nCCCCCCCCCN+OOFHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;s4;s9;s5s8;s7s8;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;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;.3676,-1.4976,0;1.3676,-1.498,0;1.3673,-2.498,0;.3673,-2.4976,0;.8671,-2.9978,0;
Duplicates	ChEBI194792_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194792_m2_p7.sdf