CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18242 (6908)

Formula C₁₀H₁₄O₄

MW 198.22

InChIKey BUZNWVREDOAOGD-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.3152

PSA 77.76

MR 51.2174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.09461

PM7_Total_Energy_ev -2598.50691

PM7_Electronic_Energy_ev -15021.35161

PM7_Dipole_Debye 3.53446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 222.53

PM7_COSMO_Volue_cubic_ang 240.03

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -5.3835

PM7_Electronigativity_ev 5.3835

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 3.302047652956591

OPENEYE_Name (5~{S},6~{R})-5,6-dihydroxy-4-isopropyl-cyclohexa-1,3-diene-1-carboxylic acid

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

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

InChI 1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1

AuxInfo 1/1/N:8,9,2,1,10,4,3,7,6,5,14,13,11,12/E:(1,2)(13,14)/F:8,9,2,1,10,4,3,7,6,5,14,13,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s3;s4s6;;;s4s8s9;d5;s5;s6;s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s14;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,-1.4975,0;1.735,0,0;1.735,1.0052,0;.8675,4.2629,0;-.1325,3.2629,0;.8675,3.2629,0;.0015,-1.9975,0;1.7335,-1.9975,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;1.9051,-.4702,0;2.2272,.9174,0;.3675,4.2629,0;.8675,4.7629,0;1.3675,4.2629,0;-.1325,2.7629,0;-.1325,3.7629,0;-.6325,3.2629,0;1.3675,3.2629,0;1.7335,-2.4975,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI18242

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18242.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18242.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18242.sdf

Formula	C₁₀H₁₄O₄
MW	198.22
InChIKey	BUZNWVREDOAOGD-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.3152
PSA	77.76
MR	51.2174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.09461
PM7_Total_Energy_ev	-2598.50691
PM7_Electronic_Energy_ev	-15021.35161
PM7_Dipole_Debye	3.53446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	222.53
PM7_COSMO_Volue_cubic_ang	240.03
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-5.3835
PM7_Electronigativity_ev	5.3835
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	3.302047652956591
OPENEYE_Name	(5~{S},6~{R})-5,6-dihydroxy-4-isopropyl-cyclohexa-1,3-diene-1-carboxylic acid
SMILES	C1=C(C(C(C(=C1)C(C)C)O)O)C(=O)O
Canonical_SMILES	CC(C1=CC=C([C@H]([C@H]1O)O)C(=O)O)C
InChI	1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1
AuxInfo	1/1/N:8,9,2,1,10,4,3,7,6,5,14,13,11,12/E:(1,2)(13,14)/F:8,9,2,1,10,4,3,7,6,5,14,13,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s3;s4s6;;;s4s8s9;d5;s5;s6;s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s14;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,-1.4975,0;1.735,0,0;1.735,1.0052,0;.8675,4.2629,0;-.1325,3.2629,0;.8675,3.2629,0;.0015,-1.9975,0;1.7335,-1.9975,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;1.9051,-.4702,0;2.2272,.9174,0;.3675,4.2629,0;.8675,4.7629,0;1.3675,4.2629,0;-.1325,2.7629,0;-.1325,3.7629,0;-.6325,3.2629,0;1.3675,3.2629,0;1.7335,-2.4975,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI18242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18242.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18242.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18242.sdf