CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194524 (107712)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey WMCQWXZMVIETAO-SRXDFADGNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.2559

PSA 87.74

MR 61.5651

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.55474

PM7_Total_Energy_ev -3140.94452

PM7_Electronic_Energy_ev -18615.12635

PM7_Dipole_Debye 21.25186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.127

PM7_LUMO_Energy_ev 6.582

PM7_COSMO_Area_square_ang 271.96

PM7_COSMO_Volue_cubic_ang 290.71

PM7_Electron_Affinity_ev -6.582

PM7_Ionization_Energy_ev 2.127

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev 2.2275

PM7_Electronigativity_ev -2.2275

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 0.5697274371339993

OPENEYE_Name 2-(2-carboxylatoethyl)-4-methyl-5-propyl-furan-3-carboxylate

SMILES c1(c(c(oc1CCC(=O)[O-])CCC)C)C(=O)[O-]

Canonical_SMILES CCCc1oc(c(c1C)C(=O)O)CCC(=O)O

InChI 1/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2/fC12H14O5/q-2

InChI_3D 1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

AuxInfo 1/1/N:8,7,12,10,9,11,2,4,3,6,1,5,14,16,13,15,17/E:(13,14)(15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCO-O-OOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;s2;;s3;s4;s6s9;s8s10;s5;s6;d5;d6;s3s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-3.1601,1.8777,0;1.5883,-.8097,0;4.1678,1.8749,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;3.2163,1.5672,0;-.1833,-1.7223,0;-3.9029,1.2082,0;-1.5832,-.7024,0;-3.3684,2.8557,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.0139,2.3506,0;4.3216,1.3991,0;4.6435,2.0287,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3701,1.0914,0;3.0624,2.0429,0;

Duplicates ChEBI194524

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194524.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	WMCQWXZMVIETAO-SRXDFADGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.2559
PSA	87.74
MR	61.5651
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.55474
PM7_Total_Energy_ev	-3140.94452
PM7_Electronic_Energy_ev	-18615.12635
PM7_Dipole_Debye	21.25186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.127
PM7_LUMO_Energy_ev	6.582
PM7_COSMO_Area_square_ang	271.96
PM7_COSMO_Volue_cubic_ang	290.71
PM7_Electron_Affinity_ev	-6.582
PM7_Ionization_Energy_ev	2.127
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	2.2275
PM7_Electronigativity_ev	-2.2275
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	0.5697274371339993
OPENEYE_Name	2-(2-carboxylatoethyl)-4-methyl-5-propyl-furan-3-carboxylate
SMILES	c1(c(c(oc1CCC(=O)[O-])CCC)C)C(=O)[O-]
Canonical_SMILES	CCCc1oc(c(c1C)C(=O)O)CCC(=O)O
InChI	1/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2/fC12H14O5/q-2
InChI_3D	1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
AuxInfo	1/1/N:8,7,12,10,9,11,2,4,3,6,1,5,14,16,13,15,17/E:(13,14)(15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCO-O-OOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;s2;;s3;s4;s6s9;s8s10;s5;s6;d5;d6;s3s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-3.1601,1.8777,0;1.5883,-.8097,0;4.1678,1.8749,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;3.2163,1.5672,0;-.1833,-1.7223,0;-3.9029,1.2082,0;-1.5832,-.7024,0;-3.3684,2.8557,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.0139,2.3506,0;4.3216,1.3991,0;4.6435,2.0287,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3701,1.0914,0;3.0624,2.0429,0;
Duplicates	ChEBI194524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194524.sdf