CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182455 (97558)

Formula C₁₄H₂₀O₄

MW 252.31

InChIKey IOFGDWLJZRGXRM-KJQBJTEXNA-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 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 2.8546

PSA 74.6

MR 69.8936

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.46494

PM7_Total_Energy_ev -3171.81136

PM7_Electronic_Energy_ev -21131.72667

PM7_Dipole_Debye 2.14811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 290.8

PM7_COSMO_Volue_cubic_ang 324.04

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 9.872

PM7_Global_Hardness_ev 4.936

PM7_Global_Softness_ev 0.2025931928687196

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.234

PM7_Electrophilicity_ev 1.945089546191248

OPENEYE_Name (1~{S},2~{R})-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid

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

Canonical_SMILES CC(=CCCC1=CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O)C

InChI 1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1

AuxInfo 1/1/N:11,12,14,3,13,1,7,8,4,2,9,10,5,6,15,17,16,18/E:(1,2)(15,16)(17,18)/F:11,12,14,3,13,1,7,8,4,2,9,10,5,6,17,15,18,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s5s7;s6s8s9;s4;s4;s2;s3s13;d5;d6;s5;s6;s1;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;-.8675,.4975,0;-2.0968,-1.3703,0;-2.5956,-2.2371,0;1.4725,3.1448,0;-1.1275,3.3488,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.0943,-3.1024,0;-3.5956,-2.2385,0;-1.7328,-.0038,0;-2.5981,-.505,0;2.458,3.3146,0;-.7873,4.2891,0;.8327,3.9134,0;-2.112,3.1732,0;0,-.5,0;-1.5968,-1.3696,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.6617,-2.8517,0;-2.527,-3.353,0;-1.8437,-3.535,0;-3.5949,-2.7385,0;-3.5963,-1.7385,0;-4.0956,-2.2392,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.0307,-.7556,0;1.0056,4.3825,0;-2.4341,3.5556,0;

Duplicates ChEBI182455

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182455.sdf

Formula	C₁₄H₂₀O₄
MW	252.31
InChIKey	IOFGDWLJZRGXRM-KJQBJTEXNA-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	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	2.8546
PSA	74.6
MR	69.8936
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.46494
PM7_Total_Energy_ev	-3171.81136
PM7_Electronic_Energy_ev	-21131.72667
PM7_Dipole_Debye	2.14811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	290.8
PM7_COSMO_Volue_cubic_ang	324.04
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	9.872
PM7_Global_Hardness_ev	4.936
PM7_Global_Softness_ev	0.2025931928687196
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.234
PM7_Electrophilicity_ev	1.945089546191248
OPENEYE_Name	(1~{S},2~{R})-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
SMILES	C1=C(CC(C(C1)C(=O)O)C(=O)O)CCC=C(C)C
Canonical_SMILES	CC(=CCCC1=CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O)C
InChI	1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1
AuxInfo	1/1/N:11,12,14,3,13,1,7,8,4,2,9,10,5,6,15,17,16,18/E:(1,2)(15,16)(17,18)/F:11,12,14,3,13,1,7,8,4,2,9,10,5,6,17,15,18,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s5s7;s6s8s9;s4;s4;s2;s3s13;d5;d6;s5;s6;s1;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;-.8675,.4975,0;-2.0968,-1.3703,0;-2.5956,-2.2371,0;1.4725,3.1448,0;-1.1275,3.3488,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.0943,-3.1024,0;-3.5956,-2.2385,0;-1.7328,-.0038,0;-2.5981,-.505,0;2.458,3.3146,0;-.7873,4.2891,0;.8327,3.9134,0;-2.112,3.1732,0;0,-.5,0;-1.5968,-1.3696,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.6617,-2.8517,0;-2.527,-3.353,0;-1.8437,-3.535,0;-3.5949,-2.7385,0;-3.5963,-1.7385,0;-4.0956,-2.2392,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.0307,-.7556,0;1.0056,4.3825,0;-2.4341,3.5556,0;
Duplicates	ChEBI182455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182455.sdf