CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191020_s0 (104885)

Formula C₉H₁₀N₂O₂

MW 178.19

InChIKey FSKXGZNNGSEMFP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.3323

PSA 62.22

MR 49.5885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.35764

PM7_Total_Energy_ev -2203.24926

PM7_Electronic_Energy_ev -12067.73052

PM7_Dipole_Debye 4.76639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.203

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 199.87

PM7_COSMO_Volue_cubic_ang 208.12

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 10.203

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 3.0620535714285713

OPENEYE_Name (3~{S},5~{R})-3-hydroxy-5-(3-pyridyl)pyrrolidin-2-one

SMILES c1cc(cnc1)C2CC(C(=O)N2)O

Canonical_SMILES O=C1N[C@H](C[C@@H]1O)c1cccnc1

InChI 1/C9H10N2O2/c12-8-4-7(11-9(8)13)6-2-1-3-10-5-6/h1-3,5,7-8,12H,4H2,(H,11,13)/f/h11H

InChI_3D 1S/C9H10N2O2/c12-8-4-7(11-9(8)13)6-2-1-3-10-5-6/h1-3,5,7-8,12H,4H2,(H,11,13)/t7-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,7,4,5,8,9,6,10,11,13,12/F:m/rA:23cCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5s7;s6s7;d3s4;s6s8;d6;s9;s1;s2;s3;s4;s7;s7;s8;s9;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3811,-1.9995,0;3.3335,-.6919,0;2.3818,-.3797,0;3.3331,-1.6934,0;0,2.0104,0;1.7907,-1.192,0;2.0722,-2.9506,0;5.0737,-1.5126,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4384,-.203,0;3.8307,-.7447,0;2.5861,.0766,0;3.436,-2.1827,0;1.2907,-1.1925,0;5.3671,-1.9175,0;

Duplicates ChEBI191020_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191020_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191020_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191020_s0.sdf

Formula	C₉H₁₀N₂O₂
MW	178.19
InChIKey	FSKXGZNNGSEMFP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.3323
PSA	62.22
MR	49.5885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.35764
PM7_Total_Energy_ev	-2203.24926
PM7_Electronic_Energy_ev	-12067.73052
PM7_Dipole_Debye	4.76639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.203
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	199.87
PM7_COSMO_Volue_cubic_ang	208.12
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	10.203
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	3.0620535714285713
OPENEYE_Name	(3~{S},5~{R})-3-hydroxy-5-(3-pyridyl)pyrrolidin-2-one
SMILES	c1cc(cnc1)C2CC(C(=O)N2)O
Canonical_SMILES	O=C1N[C@H](C[C@@H]1O)c1cccnc1
InChI	1/C9H10N2O2/c12-8-4-7(11-9(8)13)6-2-1-3-10-5-6/h1-3,5,7-8,12H,4H2,(H,11,13)/f/h11H
InChI_3D	1S/C9H10N2O2/c12-8-4-7(11-9(8)13)6-2-1-3-10-5-6/h1-3,5,7-8,12H,4H2,(H,11,13)/t7-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,7,4,5,8,9,6,10,11,13,12/F:m/rA:23cCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5s7;s6s7;d3s4;s6s8;d6;s9;s1;s2;s3;s4;s7;s7;s8;s9;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3811,-1.9995,0;3.3335,-.6919,0;2.3818,-.3797,0;3.3331,-1.6934,0;0,2.0104,0;1.7907,-1.192,0;2.0722,-2.9506,0;5.0737,-1.5126,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4384,-.203,0;3.8307,-.7447,0;2.5861,.0766,0;3.436,-2.1827,0;1.2907,-1.1925,0;5.3671,-1.9175,0;
Duplicates	ChEBI191020_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191020_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191020_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191020_s0.sdf