CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182644_s0 (97670)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey JPYPXCYONUJEGT-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.0136

PSA 57.53

MR 72.3656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.64296

PM7_Total_Energy_ev -2999.04012

PM7_Electronic_Energy_ev -20117.1385

PM7_Dipole_Debye 2.31945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 291.11

PM7_COSMO_Volue_cubic_ang 325.65

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 2.4452845799457994

OPENEYE_Name (~{E},6~{S})-6-hydroxy-2-methyl-6-(p-tolyl)hept-2-enoic acid

SMILES c1cc(ccc1C)C(C)(CCC=C(C(=O)O)C)O

Canonical_SMILES C/C(=CCC[C@@](c1ccc(cc1)C)(O)C)/C(=O)O

InChI 1/C15H20O3/c1-11-6-8-13(9-7-11)15(3,18)10-4-5-12(2)14(16)17/h5-9,18H,4,10H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H20O3/c1-11-6-8-13(9-7-11)15(3,18)10-4-5-12(2)14(16)17/h5-9,18H,4,10H2,1-3H3,(H,16,17)/b12-5+/t15-/m0/s1

AuxInfo 1/1/N:10,11,12,13,7,1,2,3,4,14,5,8,6,9,15,16,17,18/E:(6,7)(8,9)(16,17)/F:10,11,12,13,7,1,2,3,4,14,5,8,6,9,15,17,16,18/E:(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s8;s5;s8;;s7;s13;s6s12s14;d9;s9;s15;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;3.5,2.1444,0;4.5,2.1444,0;0,-1,0;3,1.2783,0;-1,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;5,1.2784,0;5,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.25,3.4434,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3.433,1.0283,0;2.75,.8453,0;2.567,1.5283,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;5.5,3.0104,0;-.433,4.2604,0;

Duplicates ChEBI182644_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182644_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182644_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182644_s0.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	JPYPXCYONUJEGT-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.0136
PSA	57.53
MR	72.3656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.64296
PM7_Total_Energy_ev	-2999.04012
PM7_Electronic_Energy_ev	-20117.1385
PM7_Dipole_Debye	2.31945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	291.11
PM7_COSMO_Volue_cubic_ang	325.65
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	2.4452845799457994
OPENEYE_Name	(~{E},6~{S})-6-hydroxy-2-methyl-6-(p-tolyl)hept-2-enoic acid
SMILES	c1cc(ccc1C)C(C)(CCC=C(C(=O)O)C)O
Canonical_SMILES	C/C(=CCC[C@@](c1ccc(cc1)C)(O)C)/C(=O)O
InChI	1/C15H20O3/c1-11-6-8-13(9-7-11)15(3,18)10-4-5-12(2)14(16)17/h5-9,18H,4,10H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H20O3/c1-11-6-8-13(9-7-11)15(3,18)10-4-5-12(2)14(16)17/h5-9,18H,4,10H2,1-3H3,(H,16,17)/b12-5+/t15-/m0/s1
AuxInfo	1/1/N:10,11,12,13,7,1,2,3,4,14,5,8,6,9,15,16,17,18/E:(6,7)(8,9)(16,17)/F:10,11,12,13,7,1,2,3,4,14,5,8,6,9,15,17,16,18/E:(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s8;s5;s8;;s7;s13;s6s12s14;d9;s9;s15;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;3.5,2.1444,0;4.5,2.1444,0;0,-1,0;3,1.2783,0;-1,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;5,1.2784,0;5,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.25,3.4434,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3.433,1.0283,0;2.75,.8453,0;2.567,1.5283,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;5.5,3.0104,0;-.433,4.2604,0;
Duplicates	ChEBI182644_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182644_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182644_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182644_s0.sdf