CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191014_s0_p0 (104879)

Formula C₁₁H₁₄FNO

MW 195.24

InChIKey VHYVKJAQSJCYCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.2039

PSA 21.26

MR 56.2817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.27666

PM7_Total_Energy_ev -2486.78548

PM7_Electronic_Energy_ev -14322.03771

PM7_Dipole_Debye 1.92246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 222.34

PM7_COSMO_Volue_cubic_ang 240.84

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.46646716054843

OPENEYE_Name (2~{S},3~{S})-2-(3-fluorophenyl)-3-methyl-morpholine

SMILES c1cc(cc(c1)F)C2C(NCCO2)C

Canonical_SMILES C[C@@H]1NCCO[C@H]1c1cccc(c1)F

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

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/t8-,11+/m0/s1

AuxInfo 1/0/N:11,1,2,3,7,8,4,10,5,6,9,14,12,13/rA:28cCCCCCCCCCCCNOFHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;

Duplicates ChEBI191014_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p0.sdf

Formula	C₁₁H₁₄FNO
MW	195.24
InChIKey	VHYVKJAQSJCYCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.2039
PSA	21.26
MR	56.2817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.27666
PM7_Total_Energy_ev	-2486.78548
PM7_Electronic_Energy_ev	-14322.03771
PM7_Dipole_Debye	1.92246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	222.34
PM7_COSMO_Volue_cubic_ang	240.84
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.46646716054843
OPENEYE_Name	(2~{S},3~{S})-2-(3-fluorophenyl)-3-methyl-morpholine
SMILES	c1cc(cc(c1)F)C2C(NCCO2)C
Canonical_SMILES	C[C@@H]1NCCO[C@H]1c1cccc(c1)F
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
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/t8-,11+/m0/s1
AuxInfo	1/0/N:11,1,2,3,7,8,4,10,5,6,9,14,12,13/rA:28cCCCCCCCCCCCNOFHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;
Duplicates	ChEBI191014_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191014_s0_p0.sdf