CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186135 (100692)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey GTXDMFICGCDJOC-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.3365

PSA 87.74

MR 61.8831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.8893

PM7_Total_Energy_ev -3139.74284

PM7_Electronic_Energy_ev -18692.77112

PM7_Dipole_Debye 3.7547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 268.91

PM7_COSMO_Volue_cubic_ang 280.52

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.6015872386445564

OPENEYE_Name 2-(2-carboxyethyl)-4-methyl-5-[(~{E})-prop-1-enyl]furan-3-carboxylic acid

SMILES c1(c(c(oc1CCC(=O)O)C=CC)C)C(=O)O

Canonical_SMILES C/C=C/c1oc(c(c1C)C(=O)O)CCC(=O)O

InChI 1/C12H14O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H14O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)/b4-3+

AuxInfo 1/1/N:10,9,6,5,11,12,2,3,4,8,1,7,14,17,13,16,15/E:(13,14)(15,16)/F:10,9,6,5,11,12,2,3,4,8,1,7,17,14,16,13,15/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;w5;s1;;s2;s6;s4;s8s11;d7;d8;s3s4;s7;s8;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;-.5888,-.8082,0;-3.1601,1.8777,0;1.5883,-.8097,0;3.4256,2.545,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-1.5832,-.7024,0;-3.3684,2.8557,0;.5008,1.5426,0;-.1833,-1.7223,0;-3.9029,1.2082,0;2.6359,.9244,0;2.103,2.5724,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-.4777,-2.1264,0;-4.3785,1.3626,0;

Duplicates ChEBI186135

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186135.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186135.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186135.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	GTXDMFICGCDJOC-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.3365
PSA	87.74
MR	61.8831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.8893
PM7_Total_Energy_ev	-3139.74284
PM7_Electronic_Energy_ev	-18692.77112
PM7_Dipole_Debye	3.7547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	268.91
PM7_COSMO_Volue_cubic_ang	280.52
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.6015872386445564
OPENEYE_Name	2-(2-carboxyethyl)-4-methyl-5-[(~{E})-prop-1-enyl]furan-3-carboxylic acid
SMILES	c1(c(c(oc1CCC(=O)O)C=CC)C)C(=O)O
Canonical_SMILES	C/C=C/c1oc(c(c1C)C(=O)O)CCC(=O)O
InChI	1/C12H14O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H14O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
AuxInfo	1/1/N:10,9,6,5,11,12,2,3,4,8,1,7,14,17,13,16,15/E:(13,14)(15,16)/F:10,9,6,5,11,12,2,3,4,8,1,7,17,14,16,13,15/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;w5;s1;;s2;s6;s4;s8s11;d7;d8;s3s4;s7;s8;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;-.5888,-.8082,0;-3.1601,1.8777,0;1.5883,-.8097,0;3.4256,2.545,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-1.5832,-.7024,0;-3.3684,2.8557,0;.5008,1.5426,0;-.1833,-1.7223,0;-3.9029,1.2082,0;2.6359,.9244,0;2.103,2.5724,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-.4777,-2.1264,0;-4.3785,1.3626,0;
Duplicates	ChEBI186135
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186135.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186135.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186135.sdf