CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189312_s0 (103559)

Formula C₁₂H₁₈O₄

MW 226.27

InChIKey VDYWHVQKENANGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.0036

PSA 52.6

MR 61.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.9262

PM7_Total_Energy_ev -2898.13126

PM7_Electronic_Energy_ev -18268.89848

PM7_Dipole_Debye 1.53098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.463

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 271.3

PM7_COSMO_Volue_cubic_ang 300.65

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 10.463

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 2.6512120775729646

OPENEYE_Name [(3~{R})-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

SMILES C=C(C(=O)OCCC(C)OC(=O)C(=C)C)C

Canonical_SMILES C[C@@H](OC(=O)C(=C)C)CCOC(=O)C(=C)C

InChI 1/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3

InChI_3D 1S/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3/t10-/m1/s1

AuxInfo 1/0/N:1,7,2,8,9,10,11,3,4,12,5,6,13,14,15,16/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s3;s4;;;s10;s9s10;d5;d6;s5s11;s6s12;s1;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-2,4.7321,0;1,0,0;-2.866,4.2321,0;1.5,.866,0;-2.866,3.2321,0;1.5,-.866,0;-3.7321,4.7321,0;-3,1.7321,0;-1,1.7321,0;0,1.7321,0;-2,1.7321,0;2.5,.866,0;-3.7321,2.7321,0;1,1.7321,0;-2,2.7321,0;-.25,-.433,0;-.25,.433,0;-2,5.2321,0;-1.567,4.4821,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-3.9821,4.299,0;-3.4821,5.1651,0;-4.1651,4.9821,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;-1,2.2321,0;-1,1.2321,0;0,1.2321,0;0,2.2321,0;-2,1.2321,0;

Duplicates ChEBI189312_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189312_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189312_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189312_s0.sdf

Formula	C₁₂H₁₈O₄
MW	226.27
InChIKey	VDYWHVQKENANGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.0036
PSA	52.6
MR	61.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.9262
PM7_Total_Energy_ev	-2898.13126
PM7_Electronic_Energy_ev	-18268.89848
PM7_Dipole_Debye	1.53098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.463
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	271.3
PM7_COSMO_Volue_cubic_ang	300.65
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	10.463
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	2.6512120775729646
OPENEYE_Name	[(3~{R})-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILES	C=C(C(=O)OCCC(C)OC(=O)C(=C)C)C
Canonical_SMILES	C[C@@H](OC(=O)C(=C)C)CCOC(=O)C(=C)C
InChI	1/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3
InChI_3D	1S/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3/t10-/m1/s1
AuxInfo	1/0/N:1,7,2,8,9,10,11,3,4,12,5,6,13,14,15,16/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s3;s4;;;s10;s9s10;d5;d6;s5s11;s6s12;s1;s1;s2;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-2,4.7321,0;1,0,0;-2.866,4.2321,0;1.5,.866,0;-2.866,3.2321,0;1.5,-.866,0;-3.7321,4.7321,0;-3,1.7321,0;-1,1.7321,0;0,1.7321,0;-2,1.7321,0;2.5,.866,0;-3.7321,2.7321,0;1,1.7321,0;-2,2.7321,0;-.25,-.433,0;-.25,.433,0;-2,5.2321,0;-1.567,4.4821,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-3.9821,4.299,0;-3.4821,5.1651,0;-4.1651,4.9821,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;-1,2.2321,0;-1,1.2321,0;0,1.2321,0;0,2.2321,0;-2,1.2321,0;
Duplicates	ChEBI189312_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189312_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189312_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189312_s0.sdf