CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191014_s0_p7 (104880)

Formula C₁₁H₁₅FNO

MW 196.25

InChIKey VHYVKJAQSJCYCK-IDMZSTCKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.4181

PSA 25.84

MR 57.2444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.9326

PM7_Total_Energy_ev -2493.81098

PM7_Electronic_Energy_ev -14627.2986

PM7_Dipole_Debye 14.14979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.778

PM7_LUMO_Energy_ev -4.039

PM7_COSMO_Area_square_ang 225.22

PM7_COSMO_Volue_cubic_ang 245.33

PM7_Electron_Affinity_ev 4.039

PM7_Ionization_Energy_ev 12.778

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -8.4085

PM7_Electronigativity_ev 8.4085

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 8.090499170385627

OPENEYE_Name (2~{S},3~{S})-2-(3-fluorophenyl)-3-methyl-morpholin-4-ium

SMILES c1cc(cc(c1)F)C2C([NH2+]CCO2)C

Canonical_SMILES Fc1cccc(c1)[C@@H]1OCC[NH2+][C@H]1C

InChI 1/C11H14FNO/c1-8-11(14-6-5-13-8)9-3-2-4-10(12)7-9/h2-4,7-8,11,13H,5-6H2,1H3/p+1/fC11H15FNO/h13H/q+1

InChI_3D 1S/C11H14FNO/c1-8-11(14-6-5-13-8)9-3-2-4-10(12)7-9/h2-4,7-8,11,13H,5-6H2,1H3/p+1/t8-,11+/m0/s1

AuxInfo 1/1/N:11,1,2,3,7,8,4,10,5,6,9,14,12,13/F:m/rA:29cCCCCCCCCCCCN+OFHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s5;s9;s10;s7s10;s8s9;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;/rC:2.043,4.3567,0;1.7013,3.4168,0;3.0333,4.5288,0;3.3304,2.8194,0;2.34,2.6473,0;3.682,3.761,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-.4975,0;.8675,1.5129,0;4.6673,3.9322,0;1.722,4.74,0;1.2087,3.3312,0;3.2041,4.9987,0;3.6497,2.4346,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates ChEBI191014_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p7.sdf

Formula	C₁₁H₁₅FNO
MW	196.25
InChIKey	VHYVKJAQSJCYCK-IDMZSTCKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.4181
PSA	25.84
MR	57.2444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.9326
PM7_Total_Energy_ev	-2493.81098
PM7_Electronic_Energy_ev	-14627.2986
PM7_Dipole_Debye	14.14979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.778
PM7_LUMO_Energy_ev	-4.039
PM7_COSMO_Area_square_ang	225.22
PM7_COSMO_Volue_cubic_ang	245.33
PM7_Electron_Affinity_ev	4.039
PM7_Ionization_Energy_ev	12.778
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-8.4085
PM7_Electronigativity_ev	8.4085
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	8.090499170385627
OPENEYE_Name	(2~{S},3~{S})-2-(3-fluorophenyl)-3-methyl-morpholin-4-ium
SMILES	c1cc(cc(c1)F)C2C([NH2+]CCO2)C
Canonical_SMILES	Fc1cccc(c1)[C@@H]1OCC[NH2+][C@H]1C
InChI	1/C11H14FNO/c1-8-11(14-6-5-13-8)9-3-2-4-10(12)7-9/h2-4,7-8,11,13H,5-6H2,1H3/p+1/fC11H15FNO/h13H/q+1
InChI_3D	1S/C11H14FNO/c1-8-11(14-6-5-13-8)9-3-2-4-10(12)7-9/h2-4,7-8,11,13H,5-6H2,1H3/p+1/t8-,11+/m0/s1
AuxInfo	1/1/N:11,1,2,3,7,8,4,10,5,6,9,14,12,13/F:m/rA:29cCCCCCCCCCCCN+OFHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s5;s9;s10;s7s10;s8s9;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;/rC:2.043,4.3567,0;1.7013,3.4168,0;3.0333,4.5288,0;3.3304,2.8194,0;2.34,2.6473,0;3.682,3.761,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-.4975,0;.8675,1.5129,0;4.6673,3.9322,0;1.722,4.74,0;1.2087,3.3312,0;3.2041,4.9987,0;3.6497,2.4346,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	ChEBI191014_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p7.sdf