CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181644 (97115)

Formula C₁₁H₁₈O₄

MW 214.26

InChIKey YTUQECDNJQCQAE-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 9

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 1.26

logP 2.2984

PSA 74.6

MR 58.0606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.29314

PM7_Total_Energy_ev -2776.40495

PM7_Electronic_Energy_ev -17106.10675

PM7_Dipole_Debye 3.46942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 251.03

PM7_COSMO_Volue_cubic_ang 279.01

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 2.8848012063023143

OPENEYE_Name (2~{E},3~{S})-2-hexylidene-3-methyl-butanedioic acid

SMILES C(=C(C(=O)O)C(C(=O)O)C)CCCCC

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

InChI 1/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(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/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+/t8-/m0/s1

AuxInfo 1/1/N:5,6,8,10,9,7,1,11,2,4,3,13,15,12,14/E:(12,13)(14,15)/F:5,6,8,10,9,7,1,11,2,4,3,15,13,14,12/rA:33cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;s1;s5;s7;s8s9;s2s4s6;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-1.5,-.866,0;.5,-2.5981,0;-2.5,4.3301,0;-.866,-2.2321,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;0,-1.7321,0;-2,-1.7321,0;1.5,-2.5981,0;-2,0,0;0,-3.4641,0;.5,0,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;.433,-1.4821,0;-2.5,0,0;.25,-3.8971,0;

Duplicates ChEBI181644

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181644.sdf

Formula	C₁₁H₁₈O₄
MW	214.26
InChIKey	YTUQECDNJQCQAE-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	9
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	1.26
logP	2.2984
PSA	74.6
MR	58.0606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.29314
PM7_Total_Energy_ev	-2776.40495
PM7_Electronic_Energy_ev	-17106.10675
PM7_Dipole_Debye	3.46942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	251.03
PM7_COSMO_Volue_cubic_ang	279.01
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	2.8848012063023143
OPENEYE_Name	(2~{E},3~{S})-2-hexylidene-3-methyl-butanedioic acid
SMILES	C(=C(C(=O)O)C(C(=O)O)C)CCCCC
Canonical_SMILES	C[C@H](C(=O)O)/C(=CCCCCC)/C(=O)O
InChI	1/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(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/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+/t8-/m0/s1
AuxInfo	1/1/N:5,6,8,10,9,7,1,11,2,4,3,13,15,12,14/E:(12,13)(14,15)/F:5,6,8,10,9,7,1,11,2,4,3,15,13,14,12/rA:33cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;s1;s5;s7;s8s9;s2s4s6;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-1.5,-.866,0;.5,-2.5981,0;-2.5,4.3301,0;-.866,-2.2321,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;0,-1.7321,0;-2,-1.7321,0;1.5,-2.5981,0;-2,0,0;0,-3.4641,0;.5,0,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;.433,-1.4821,0;-2.5,0,0;.25,-3.8971,0;
Duplicates	ChEBI181644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181644.sdf