CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28258_s0 (8115)

Formula C₁₃H₂₀O₃

MW 224.3

InChIKey KPQMCAKZRXOZLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.5998

PSA 57.53

MR 63.8446

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.95002

PM7_Total_Energy_ev -2752.78073

PM7_Electronic_Energy_ev -18552.48523

PM7_Dipole_Debye 5.32175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 259.9

PM7_COSMO_Volue_cubic_ang 298.39

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 9.687

PM7_Global_Hardness_ev 4.8435

PM7_Global_Softness_ev 0.20646226902033654

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.210875

PM7_Electrophilicity_ev 2.6436110508929493

OPENEYE_Name (4~{S})-4-hydroxy-4-[(~{E},3~{S})-3-hydroxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one

SMILES C1=C(C(C(CC1=O)(C)C)(C=CC(C)O)O)C

Canonical_SMILES C[C@@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O

InChI 1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3

InChI_3D 1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1

AuxInfo 1/0/N:9,12,10,11,5,4,1,6,2,13,3,8,7,16,14,15/E:(3,4)/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;s2s4;s6s7;s2;s8;s8;;s5s12;d3;s7;s13;s1;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5903,1.1954,0;-3.2346,1.9602,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-.6443,2.7752,0;1.1275,3.3488,0;-5.2035,1.609,0;-4.2191,1.7846,0;1.7328,-.0038,0;-1.4725,3.1448,0;-4.3947,2.7691,0;0,-.5,0;-2.7604,.7252,0;-3.0645,2.4304,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;-4.1313,1.2924,0;-1.9652,3.2297,0;-4.0123,3.0912,0;

Duplicates ChEBI28258_s0;ChEBI49156_s0;ChEBI49158;ChEBI49160;ChEBI49161_s0;ChEBI49162;ChEBI49164

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28258_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28258_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28258_s0.sdf

Formula	C₁₃H₂₀O₃
MW	224.3
InChIKey	KPQMCAKZRXOZLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.5998
PSA	57.53
MR	63.8446
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.95002
PM7_Total_Energy_ev	-2752.78073
PM7_Electronic_Energy_ev	-18552.48523
PM7_Dipole_Debye	5.32175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	259.9
PM7_COSMO_Volue_cubic_ang	298.39
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	9.687
PM7_Global_Hardness_ev	4.8435
PM7_Global_Softness_ev	0.20646226902033654
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.210875
PM7_Electrophilicity_ev	2.6436110508929493
OPENEYE_Name	(4~{S})-4-hydroxy-4-[(~{E},3~{S})-3-hydroxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
SMILES	C1=C(C(C(CC1=O)(C)C)(C=CC(C)O)O)C
Canonical_SMILES	C[C@@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O
InChI	1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3
InChI_3D	1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1
AuxInfo	1/0/N:9,12,10,11,5,4,1,6,2,13,3,8,7,16,14,15/E:(3,4)/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;s2s4;s6s7;s2;s8;s8;;s5s12;d3;s7;s13;s1;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5903,1.1954,0;-3.2346,1.9602,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-.6443,2.7752,0;1.1275,3.3488,0;-5.2035,1.609,0;-4.2191,1.7846,0;1.7328,-.0038,0;-1.4725,3.1448,0;-4.3947,2.7691,0;0,-.5,0;-2.7604,.7252,0;-3.0645,2.4304,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-5.6958,1.5212,0;-4.1313,1.2924,0;-1.9652,3.2297,0;-4.0123,3.0912,0;
Duplicates	ChEBI28258_s0;ChEBI49156_s0;ChEBI49158;ChEBI49160;ChEBI49161_s0;ChEBI49162;ChEBI49164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28258_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28258_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28258_s0.sdf