CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188676_s0 (102983)

Formula C₁₄H₁₄FNO₂

MW 247.27

InChIKey ZEASNBLXPZISPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.2814

PSA 37.38

MR 69.9905

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.60665

PM7_Total_Energy_ev -3150.59871

PM7_Electronic_Energy_ev -19902.3741

PM7_Dipole_Debye 2.8586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.958

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 270.14

PM7_COSMO_Volue_cubic_ang 299.08

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.958

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 2.899529635901778

OPENEYE_Name (3~{S})-3-allyl-1-benzoyl-3-fluoro-pyrrolidin-2-one

SMILES c1ccc(cc1)C(=O)N2C(=O)C(CC2)(CC=C)F

Canonical_SMILES C=CC[C@]1(F)CCN(C1=O)C(=O)c1ccccc1

InChI 1/C14H14FNO2/c1-2-8-14(15)9-10-16(13(14)18)12(17)11-6-4-3-5-7-11/h2-7H,1,8-10H2

InChI_3D 1S/C14H14FNO2/c1-2-8-14(15)9-10-16(13(14)18)12(17)11-6-4-3-5-7-11/h2-7H,1,8-10H2/t14-/m0/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,14,11,12,6,10,7,13,18,15,17,16/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s6;;s11;s7s11;s9s13;s7s10s12;d7;d10;s13;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s12;s12;s14;s14;/rC:2.7515,4.4278,0;2.7559,3.4278,0;1.8861,4.929,0;1.8862,2.9238,0;1.0164,4.425,0;1.012,3.4199,0;-1.308,.9518,0;-3.6263,.3319,0;-2.9585,-.4124,0;-.5022,2.5426,0;;.3118,.9518,0;-1.0015,0,0;-1.98,-.2062,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.369,3.0413,0;-.8978,-.9946,0;3.1841,4.6784,0;3.1897,3.179,0;1.8861,5.429,0;1.8884,2.4238,0;.5837,4.6757,0;-4.1156,.2288,0;-3.471,.8072,0;-3.1139,-.8877,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-2.0831,.2831,0;-1.8769,-.6955,0;

Duplicates ChEBI188676_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188676_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188676_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188676_s0.sdf

Formula	C₁₄H₁₄FNO₂
MW	247.27
InChIKey	ZEASNBLXPZISPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.2814
PSA	37.38
MR	69.9905
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.60665
PM7_Total_Energy_ev	-3150.59871
PM7_Electronic_Energy_ev	-19902.3741
PM7_Dipole_Debye	2.8586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.958
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	270.14
PM7_COSMO_Volue_cubic_ang	299.08
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.958
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	2.899529635901778
OPENEYE_Name	(3~{S})-3-allyl-1-benzoyl-3-fluoro-pyrrolidin-2-one
SMILES	c1ccc(cc1)C(=O)N2C(=O)C(CC2)(CC=C)F
Canonical_SMILES	C=CC[C@]1(F)CCN(C1=O)C(=O)c1ccccc1
InChI	1/C14H14FNO2/c1-2-8-14(15)9-10-16(13(14)18)12(17)11-6-4-3-5-7-11/h2-7H,1,8-10H2
InChI_3D	1S/C14H14FNO2/c1-2-8-14(15)9-10-16(13(14)18)12(17)11-6-4-3-5-7-11/h2-7H,1,8-10H2/t14-/m0/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,14,11,12,6,10,7,13,18,15,17,16/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s6;;s11;s7s11;s9s13;s7s10s12;d7;d10;s13;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s12;s12;s14;s14;/rC:2.7515,4.4278,0;2.7559,3.4278,0;1.8861,4.929,0;1.8862,2.9238,0;1.0164,4.425,0;1.012,3.4199,0;-1.308,.9518,0;-3.6263,.3319,0;-2.9585,-.4124,0;-.5022,2.5426,0;;.3118,.9518,0;-1.0015,0,0;-1.98,-.2062,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.369,3.0413,0;-.8978,-.9946,0;3.1841,4.6784,0;3.1897,3.179,0;1.8861,5.429,0;1.8884,2.4238,0;.5837,4.6757,0;-4.1156,.2288,0;-3.471,.8072,0;-3.1139,-.8877,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-2.0831,.2831,0;-1.8769,-.6955,0;
Duplicates	ChEBI188676_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188676_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188676_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188676_s0.sdf