CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188754_s0 (103046)

Formula C₁₁H₁₈O₄

MW 214.26

InChIKey HKMDCNSGDQBQLI-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.2984

PSA 74.6

MR 58.0606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.19872

PM7_Total_Energy_ev -2776.26839

PM7_Electronic_Energy_ev -16400.72117

PM7_Dipole_Debye 3.13322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.805

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 264.85

PM7_COSMO_Volue_cubic_ang 280.02

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 10.805

PM7_Energy_Gap_ev 10.311

PM7_Global_Hardness_ev 5.1555

PM7_Global_Softness_ev 0.1939676074095626

PM7_Chemical_Potential_ev -5.6495

PM7_Electronigativity_ev 5.6495

PM7_Back_Donation_Energy_ev -1.288875

PM7_Electrophilicity_ev 3.0954175395209

OPENEYE_Name (2~{S})-2-hexyl-3-methylene-butanedioic acid

SMILES C=C(C(=O)O)C(C(=O)O)CCCCCC

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

InChI 1/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1

AuxInfo 1/1/N:5,1,6,7,8,9,10,2,11,3,4,12,14,13,15/E:(12,13)(14,15)/F:5,1,6,7,8,9,10,2,11,3,4,14,12,15,13/rA:33cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s7;s8;s9;s2s4s10;d3;d4;s3;s4;s1;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-3.6962,-3.866,0;-2.8301,-3.366,0;-1.9641,-2.866,0;-1.0981,-2.366,0;-.2321,-1.866,0;.634,-1.366,0;1.5,-.866,0;2.5,.866,0;3,-1.7321,0;1,1.7321,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;-3.4462,-4.299,0;-3.9462,-3.433,0;-4.1292,-4.116,0;-3.0801,-2.933,0;-2.5801,-3.799,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-.8481,-2.799,0;-1.3481,-1.933,0;-.4821,-1.433,0;.0179,-2.299,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;1.75,-3.0311,0;

Duplicates ChEBI188754_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188754_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188754_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188754_s0.sdf

Formula	C₁₁H₁₈O₄
MW	214.26
InChIKey	HKMDCNSGDQBQLI-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.2984
PSA	74.6
MR	58.0606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.19872
PM7_Total_Energy_ev	-2776.26839
PM7_Electronic_Energy_ev	-16400.72117
PM7_Dipole_Debye	3.13322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.805
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	264.85
PM7_COSMO_Volue_cubic_ang	280.02
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	10.805
PM7_Energy_Gap_ev	10.311
PM7_Global_Hardness_ev	5.1555
PM7_Global_Softness_ev	0.1939676074095626
PM7_Chemical_Potential_ev	-5.6495
PM7_Electronigativity_ev	5.6495
PM7_Back_Donation_Energy_ev	-1.288875
PM7_Electrophilicity_ev	3.0954175395209
OPENEYE_Name	(2~{S})-2-hexyl-3-methylene-butanedioic acid
SMILES	C=C(C(=O)O)C(C(=O)O)CCCCCC
Canonical_SMILES	CCCCCC[C@@H](C(=C)C(=O)O)C(=O)O
InChI	1/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
AuxInfo	1/1/N:5,1,6,7,8,9,10,2,11,3,4,12,14,13,15/E:(12,13)(14,15)/F:5,1,6,7,8,9,10,2,11,3,4,14,12,15,13/rA:33cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s7;s8;s9;s2s4s10;d3;d4;s3;s4;s1;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-3.6962,-3.866,0;-2.8301,-3.366,0;-1.9641,-2.866,0;-1.0981,-2.366,0;-.2321,-1.866,0;.634,-1.366,0;1.5,-.866,0;2.5,.866,0;3,-1.7321,0;1,1.7321,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;-3.4462,-4.299,0;-3.9462,-3.433,0;-4.1292,-4.116,0;-3.0801,-2.933,0;-2.5801,-3.799,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-.8481,-2.799,0;-1.3481,-1.933,0;-.4821,-1.433,0;.0179,-2.299,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;1.75,-3.0311,0;
Duplicates	ChEBI188754_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188754_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188754_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188754_s0.sdf