CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI204_s0 (45)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey NQYDFAGFKCSWGI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.8144

PSA 57.53

MR 52.6436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.9212

PM7_Total_Energy_ev -2358.00691

PM7_Electronic_Energy_ev -13752.43251

PM7_Dipole_Debye 3.46678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 239.25

PM7_COSMO_Volue_cubic_ang 255.75

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 10.845

PM7_Global_Hardness_ev 5.4225

PM7_Global_Softness_ev 0.18441678192715538

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.355625

PM7_Electrophilicity_ev 1.9329333563854312

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

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

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

InChI 1/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1

AuxInfo 1/1/N:1,4,5,8,7,6,2,10,9,3,13,11,12/E:(12,13)/F:1,4,5,8,7,6,2,10,9,3,13,12,11/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s3;;s7;s2s6s7;s5s8;d3;s3;s10;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;/rC:;1,0,0;3.2321,.134,0;1.5,.866,0;-1.9641,-2.866,0;2.366,-.366,0;.634,-1.366,0;-.2321,-1.866,0;1.5,-.866,0;-1.0981,-2.366,0;4.0981,-.366,0;3.2321,1.134,0;-1.5981,-1.5,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-2.3971,-3.116,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;.0179,-2.299,0;-.4821,-1.433,0;1.75,-1.299,0;-.8481,-2.799,0;3.6651,1.384,0;-2.0981,-1.5,0;

Duplicates ChEBI204_s0;ChEBI214_s0;ChEBI50452_s0;ChEBI64247;ChEBI64249

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI204_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI204_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI204_s0.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	NQYDFAGFKCSWGI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.8144
PSA	57.53
MR	52.6436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.9212
PM7_Total_Energy_ev	-2358.00691
PM7_Electronic_Energy_ev	-13752.43251
PM7_Dipole_Debye	3.46678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	239.25
PM7_COSMO_Volue_cubic_ang	255.75
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	10.845
PM7_Global_Hardness_ev	5.4225
PM7_Global_Softness_ev	0.18441678192715538
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.355625
PM7_Electrophilicity_ev	1.9329333563854312
OPENEYE_Name	(3~{R},6~{R})-6-hydroxy-3-isopropenyl-heptanoic acid
SMILES	C=C(C)C(CC(=O)O)CCC(C)O
Canonical_SMILES	C[C@H](CC[C@@H](C(=C)C)CC(=O)O)O
InChI	1/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1
AuxInfo	1/1/N:1,4,5,8,7,6,2,10,9,3,13,11,12/E:(12,13)/F:1,4,5,8,7,6,2,10,9,3,13,12,11/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s3;;s7;s2s6s7;s5s8;d3;s3;s10;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;/rC:;1,0,0;3.2321,.134,0;1.5,.866,0;-1.9641,-2.866,0;2.366,-.366,0;.634,-1.366,0;-.2321,-1.866,0;1.5,-.866,0;-1.0981,-2.366,0;4.0981,-.366,0;3.2321,1.134,0;-1.5981,-1.5,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-2.3971,-3.116,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;.0179,-2.299,0;-.4821,-1.433,0;1.75,-1.299,0;-.8481,-2.799,0;3.6651,1.384,0;-2.0981,-1.5,0;
Duplicates	ChEBI204_s0;ChEBI214_s0;ChEBI50452_s0;ChEBI64247;ChEBI64249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI204_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI204_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI204_s0.sdf