CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9440_s0_t0 (4298)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey KLBSRSYHIIAQTG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.634

PSA 63.24

MR 55.3867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.51165

PM7_Total_Energy_ev -2503.6122

PM7_Electronic_Energy_ev -15118.96689

PM7_Dipole_Debye 3.08272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.241

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 225.92

PM7_COSMO_Volue_cubic_ang 249.1

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 10.241

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 2.610941222724592

OPENEYE_Name (3~{R},5~{S})-3-acetyl-5-[(1~{R})-1-methylpropyl]pyrrolidine-2,4-dione

SMILES C1(=O)C(C(=O)NC1C(C)CC)C(=O)C

Canonical_SMILES CC[C@H]([C@@H]1NC(=O)[C@@H](C1=O)C(=O)C)C

InChI 1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/f/h11H

InChI_3D 1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7-,8+/m1/s1

AuxInfo 1/1/N:7,8,6,9,10,3,4,5,1,2,11,14,12,13/F:m/rA:29cCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;;;s7;s5s8s9;s2s5;d1;d2;d3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-1.308,.9518,0;-.8201,-1.7406,0;-1.0015,0,0;.3118,.9518,0;-1.6296,-2.3277,0;2.5437,.8154,0;1.3136,2.6828,0;1.6782,1.3164,0;.8127,1.8173,0;-.5007,1.5426,0;.5868,-.8097,0;-2.2592,1.2604,0;.0931,-2.1481,0;-1.4908,-.1031,0;.7682,.7476,0;-1.9232,-1.9229,0;-2.0344,-2.6212,0;-1.3361,-2.7324,0;2.7942,1.2482,0;2.2932,.3827,0;2.9765,.565,0;.8809,2.9332,0;1.5641,3.1155,0;1.7464,2.4323,0;1.4278,.8836,0;1.9287,1.7491,0;.38,2.0678,0;-.5015,2.0426,0;

Duplicates ChEBI9440_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t0.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	KLBSRSYHIIAQTG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.634
PSA	63.24
MR	55.3867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.51165
PM7_Total_Energy_ev	-2503.6122
PM7_Electronic_Energy_ev	-15118.96689
PM7_Dipole_Debye	3.08272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.241
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	225.92
PM7_COSMO_Volue_cubic_ang	249.1
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	10.241
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	2.610941222724592
OPENEYE_Name	(3~{R},5~{S})-3-acetyl-5-[(1~{R})-1-methylpropyl]pyrrolidine-2,4-dione
SMILES	C1(=O)C(C(=O)NC1C(C)CC)C(=O)C
Canonical_SMILES	CC[C@H]([C@@H]1NC(=O)[C@@H](C1=O)C(=O)C)C
InChI	1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/f/h11H
InChI_3D	1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7-,8+/m1/s1
AuxInfo	1/1/N:7,8,6,9,10,3,4,5,1,2,11,14,12,13/F:m/rA:29cCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;;;s7;s5s8s9;s2s5;d1;d2;d3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-1.308,.9518,0;-.8201,-1.7406,0;-1.0015,0,0;.3118,.9518,0;-1.6296,-2.3277,0;2.5437,.8154,0;1.3136,2.6828,0;1.6782,1.3164,0;.8127,1.8173,0;-.5007,1.5426,0;.5868,-.8097,0;-2.2592,1.2604,0;.0931,-2.1481,0;-1.4908,-.1031,0;.7682,.7476,0;-1.9232,-1.9229,0;-2.0344,-2.6212,0;-1.3361,-2.7324,0;2.7942,1.2482,0;2.2932,.3827,0;2.9765,.565,0;.8809,2.9332,0;1.5641,3.1155,0;1.7464,2.4323,0;1.4278,.8836,0;1.9287,1.7491,0;.38,2.0678,0;-.5015,2.0426,0;
Duplicates	ChEBI9440_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t0.sdf