CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37287 (12042)

Formula C₁₀H₁₆O₃

MW 184.23

InChIKey NJOIWWRMLFSDTM-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.0226

PSA 54.37

MR 51.6818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.13582

PM7_Total_Energy_ev -2330.93326

PM7_Electronic_Energy_ev -13174.02177

PM7_Dipole_Debye 2.87268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev 0.735

PM7_COSMO_Area_square_ang 234.41

PM7_COSMO_Volue_cubic_ang 249.41

PM7_Electron_Affinity_ev -0.735

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 10.852

PM7_Global_Hardness_ev 5.426

PM7_Global_Softness_ev 0.18429782528566163

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.3565

PM7_Electrophilicity_ev 2.0277811463324733

OPENEYE_Name (3~{R})-3-isopropenyl-6-oxo-heptanoic acid

SMILES C=C(C)C(CC(=O)O)CCC(=O)C

Canonical_SMILES CC(=O)CC[C@@H](C(=C)C)CC(=O)O

InChI 1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:1,5,6,7,9,8,2,3,10,4,11,12,13/E:(12,13)/F:1,5,6,7,9,8,2,3,10,4,11,13,12/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s3;s4;s7;s2s8s9;d3;d4;s4;s1;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;1,0,0;-1.0981,-2.366,0;3.2321,.134,0;1.5,.866,0;-1.0981,-3.366,0;-.2321,-1.866,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;-1.9641,-1.866,0;4.0981,-.366,0;3.2321,1.134,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.5981,-3.366,0;-.5981,-3.366,0;-1.0981,-3.866,0;.0179,-2.299,0;-.4821,-1.433,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;1.75,-1.299,0;3.6651,1.384,0;

Duplicates ChEBI37287;ChEBI37291;ChEBI64264_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37287.sdf

Formula	C₁₀H₁₆O₃
MW	184.23
InChIKey	NJOIWWRMLFSDTM-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.0226
PSA	54.37
MR	51.6818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.13582
PM7_Total_Energy_ev	-2330.93326
PM7_Electronic_Energy_ev	-13174.02177
PM7_Dipole_Debye	2.87268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	0.735
PM7_COSMO_Area_square_ang	234.41
PM7_COSMO_Volue_cubic_ang	249.41
PM7_Electron_Affinity_ev	-0.735
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	10.852
PM7_Global_Hardness_ev	5.426
PM7_Global_Softness_ev	0.18429782528566163
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.3565
PM7_Electrophilicity_ev	2.0277811463324733
OPENEYE_Name	(3~{R})-3-isopropenyl-6-oxo-heptanoic acid
SMILES	C=C(C)C(CC(=O)O)CCC(=O)C
Canonical_SMILES	CC(=O)CC[C@@H](C(=C)C)CC(=O)O
InChI	1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:1,5,6,7,9,8,2,3,10,4,11,12,13/E:(12,13)/F:1,5,6,7,9,8,2,3,10,4,11,13,12/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s3;s4;s7;s2s8s9;d3;d4;s4;s1;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;1,0,0;-1.0981,-2.366,0;3.2321,.134,0;1.5,.866,0;-1.0981,-3.366,0;-.2321,-1.866,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;-1.9641,-1.866,0;4.0981,-.366,0;3.2321,1.134,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.5981,-3.366,0;-.5981,-3.366,0;-1.0981,-3.866,0;.0179,-2.299,0;-.4821,-1.433,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;1.75,-1.299,0;3.6651,1.384,0;
Duplicates	ChEBI37287;ChEBI37291;ChEBI64264_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37287.sdf