CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182776 (97749)

Formula C₁₀H₁₃FN₂O

MW 196.23

InChIKey FQGIBHQUVCGEAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.8907

PSA 38.49

MR 56.5314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.19038

PM7_Total_Energy_ev -2536.34088

PM7_Electronic_Energy_ev -14351.46192

PM7_Dipole_Debye 2.84765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.588

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 218.95

PM7_COSMO_Volue_cubic_ang 230.93

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 7.588

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -3.7625

PM7_Electronigativity_ev 3.7625

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 1.8502687557182067

OPENEYE_Name 3-fluoro-4-morpholino-aniline

SMILES c1cc(cc(c1N2CCOCC2)F)N

Canonical_SMILES Nc1ccc(c(c1)F)N1CCOCC1

InChI 1/C10H13FN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2

InChI_3D 1S/C10H13FN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2

AuxInfo 1/0/N:2,1,7,8,9,10,3,5,6,4,14,12,11,13/E:(3,4)(5,6)/rA:27nCCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s4s7s8;s5;s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:-.0045,-1.9975,0;-.0046,-2.9976,0;1.7306,-3.0026,0;.8675,-1.4975,0;.8586,-3.5026,0;1.7395,-1.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8542,-4.5026,0;.8675,1.5129,0;2.607,-1.5001,0;-.4371,-1.7469,0;-.4383,-3.2463,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2861,-4.7545,0;.42,-4.7507,0;

Duplicates ChEBI182776

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182776.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182776.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182776.sdf

Formula	C₁₀H₁₃FN₂O
MW	196.23
InChIKey	FQGIBHQUVCGEAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.8907
PSA	38.49
MR	56.5314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.19038
PM7_Total_Energy_ev	-2536.34088
PM7_Electronic_Energy_ev	-14351.46192
PM7_Dipole_Debye	2.84765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.588
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	218.95
PM7_COSMO_Volue_cubic_ang	230.93
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	7.588
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-3.7625
PM7_Electronigativity_ev	3.7625
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	1.8502687557182067
OPENEYE_Name	3-fluoro-4-morpholino-aniline
SMILES	c1cc(cc(c1N2CCOCC2)F)N
Canonical_SMILES	Nc1ccc(c(c1)F)N1CCOCC1
InChI	1/C10H13FN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChI_3D	1S/C10H13FN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
AuxInfo	1/0/N:2,1,7,8,9,10,3,5,6,4,14,12,11,13/E:(3,4)(5,6)/rA:27nCCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s4s7s8;s5;s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:-.0045,-1.9975,0;-.0046,-2.9976,0;1.7306,-3.0026,0;.8675,-1.4975,0;.8586,-3.5026,0;1.7395,-1.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8542,-4.5026,0;.8675,1.5129,0;2.607,-1.5001,0;-.4371,-1.7469,0;-.4383,-3.2463,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2861,-4.7545,0;.42,-4.7507,0;
Duplicates	ChEBI182776
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182776.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182776.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182776.sdf