CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193412 (106754)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey ZYMHWNZSGHDLBN-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 1.32

logP 2.3328

PSA 54.37

MR 58.4478

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.34291

PM7_Total_Energy_ev -2576.21829

PM7_Electronic_Energy_ev -15825.92104

PM7_Dipole_Debye 2.85108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.052

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 240.63

PM7_COSMO_Volue_cubic_ang 267.77

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 10.052

PM7_Energy_Gap_ev 9.212

PM7_Global_Hardness_ev 4.606

PM7_Global_Softness_ev 0.21710811984368214

PM7_Chemical_Potential_ev -5.446

PM7_Electronigativity_ev 5.446

PM7_Back_Donation_Energy_ev -1.1515

PM7_Electrophilicity_ev 3.219595744680851

OPENEYE_Name (~{E})-3-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)prop-2-enoic acid

SMILES C1(=C(C(CCC1=O)(C)C)C=CC(=O)O)C

Canonical_SMILES OC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C

InChI 1/C12H16O3/c1-8-9(4-5-11(14)15)12(2,3)7-6-10(8)13/h4-5H,6-7H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H16O3/c1-8-9(4-5-11(14)15)12(2,3)7-6-10(8)13/h4-5H,6-7H2,1-3H3,(H,14,15)/b5-4+

AuxInfo 1/1/N:10,11,12,4,5,7,8,1,2,3,6,9,13,14,15/E:(2,3)(14,15)/F:10,11,12,4,5,7,8,1,2,3,6,9,13,15,14/E:(2,3)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;s5;s3;s7;s2s8;s1;s9;s9;d3;d6;s6;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-4.1131,-2.3785,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.7195,.8296,0;-2.34,2.6473,0;.8653,-.5013,0;-4.9799,-1.8797,0;-4.1117,-3.3785,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-4.5443,-3.6291,0;

Duplicates ChEBI193412

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193412.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	ZYMHWNZSGHDLBN-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	1.32
logP	2.3328
PSA	54.37
MR	58.4478
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.34291
PM7_Total_Energy_ev	-2576.21829
PM7_Electronic_Energy_ev	-15825.92104
PM7_Dipole_Debye	2.85108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.052
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	240.63
PM7_COSMO_Volue_cubic_ang	267.77
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	10.052
PM7_Energy_Gap_ev	9.212
PM7_Global_Hardness_ev	4.606
PM7_Global_Softness_ev	0.21710811984368214
PM7_Chemical_Potential_ev	-5.446
PM7_Electronigativity_ev	5.446
PM7_Back_Donation_Energy_ev	-1.1515
PM7_Electrophilicity_ev	3.219595744680851
OPENEYE_Name	(~{E})-3-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)prop-2-enoic acid
SMILES	C1(=C(C(CCC1=O)(C)C)C=CC(=O)O)C
Canonical_SMILES	OC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C
InChI	1/C12H16O3/c1-8-9(4-5-11(14)15)12(2,3)7-6-10(8)13/h4-5H,6-7H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H16O3/c1-8-9(4-5-11(14)15)12(2,3)7-6-10(8)13/h4-5H,6-7H2,1-3H3,(H,14,15)/b5-4+
AuxInfo	1/1/N:10,11,12,4,5,7,8,1,2,3,6,9,13,14,15/E:(2,3)(14,15)/F:10,11,12,4,5,7,8,1,2,3,6,9,13,15,14/E:(2,3)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;s5;s3;s7;s2s8;s1;s9;s9;d3;d6;s6;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-4.1131,-2.3785,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.7195,.8296,0;-2.34,2.6473,0;.8653,-.5013,0;-4.9799,-1.8797,0;-4.1117,-3.3785,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-4.5443,-3.6291,0;
Duplicates	ChEBI193412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193412.sdf