CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182335 (97500)

Formula C₁₂H₁₈O₄

MW 226.27

InChIKey MQTHRHQDRZPYGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.3246

PSA 77.76

MR 60.4974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.76425

PM7_Total_Energy_ev -2898.22678

PM7_Electronic_Energy_ev -18154.46174

PM7_Dipole_Debye 3.69559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 261.23

PM7_COSMO_Volue_cubic_ang 286.83

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 3.092561822605618

OPENEYE_Name (4~{R},6~{S})-4,6-dihydroxy-3-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-6-methyl-cyclohex-2-en-1-one

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

Canonical_SMILES O[C@@H]1C[C@](C)(O)C(=O)C=C1/C=C/C(O)(C)C

InChI 1/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3

InChI_3D 1S/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3/b5-4+/t9-,12+/m1/s1

AuxInfo 1/0/N:10,11,9,4,5,1,6,2,7,3,12,8,14,13,16,15/E:(1,2)/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2s6;s3s6;s8;;;s5s10s11;d3;s7;s8;s12;s1;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:.8675,-.4975,0;;1.735,0,0;-.8653,-.5013,0;-.8638,-1.5013,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;3.4578,.6979,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;-1.7291,-2.0025,0;2.6003,-.5013,0;-.9845,.8296,0;2.34,2.6473,0;-2.5944,-2.5038,0;.8675,-.9975,0;-1.2987,-.2519,0;-.4305,-1.7506,0;.5454,1.8953,0;1.1896,1.8953,0;-.1729,1.4744,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-1.7978,-.8866,0;-2.6631,-1.3878,0;-2.481,-.7046,0;-1.6605,-3.1184,0;-.9773,-3.3005,0;-.7952,-2.6172,0;-1.3066,1.212,0;2.8327,2.7322,0;-3.0278,-2.2544,0;

Duplicates ChEBI182335

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182335.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182335.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182335.sdf

Formula	C₁₂H₁₈O₄
MW	226.27
InChIKey	MQTHRHQDRZPYGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.3246
PSA	77.76
MR	60.4974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.76425
PM7_Total_Energy_ev	-2898.22678
PM7_Electronic_Energy_ev	-18154.46174
PM7_Dipole_Debye	3.69559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	261.23
PM7_COSMO_Volue_cubic_ang	286.83
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	3.092561822605618
OPENEYE_Name	(4~{R},6~{S})-4,6-dihydroxy-3-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-6-methyl-cyclohex-2-en-1-one
SMILES	C1=C(C(CC(C1=O)(C)O)O)C=CC(C)(C)O
Canonical_SMILES	O[C@@H]1C[C@](C)(O)C(=O)C=C1/C=C/C(O)(C)C
InChI	1/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3
InChI_3D	1S/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3/b5-4+/t9-,12+/m1/s1
AuxInfo	1/0/N:10,11,9,4,5,1,6,2,7,3,12,8,14,13,16,15/E:(1,2)/rA:34cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2s6;s3s6;s8;;;s5s10s11;d3;s7;s8;s12;s1;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:.8675,-.4975,0;;1.735,0,0;-.8653,-.5013,0;-.8638,-1.5013,0;.8675,1.5129,0;0,1.0052,0;1.735,1.0052,0;3.4578,.6979,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;-1.7291,-2.0025,0;2.6003,-.5013,0;-.9845,.8296,0;2.34,2.6473,0;-2.5944,-2.5038,0;.8675,-.9975,0;-1.2987,-.2519,0;-.4305,-1.7506,0;.5454,1.8953,0;1.1896,1.8953,0;-.1729,1.4744,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-1.7978,-.8866,0;-2.6631,-1.3878,0;-2.481,-.7046,0;-1.6605,-3.1184,0;-.9773,-3.3005,0;-.7952,-2.6172,0;-1.3066,1.212,0;2.8327,2.7322,0;-3.0278,-2.2544,0;
Duplicates	ChEBI182335
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182335.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182335.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182335.sdf