CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185438 (100067)

Formula C₁₄H₁₈O₆

MW 282.29

InChIKey OWPHNZJOHJVXST-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 2.2151

PSA 104.81

MR 71.3791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.68159

PM7_Total_Energy_ev -3735.47264

PM7_Electronic_Energy_ev -26040.44291

PM7_Dipole_Debye 5.45179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 282.82

PM7_COSMO_Volue_cubic_ang 339.46

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 2.502648965171915

OPENEYE_Name 2-(2-carboxyethyl)-4-methyl-5-(4-oxopentyl)furan-3-carboxylic acid

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

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

InChI 1/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(H,16,17)(H,18,19)

AuxInfo 1/1/N:9,8,14,12,11,10,13,6,2,4,3,7,1,5,16,17,20,15,19,18/E:(16,17)(18,19)/F:9,8,14,12,11,10,13,6,2,4,3,7,1,5,16,20,17,19,15,18/rA:38nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;;s2;s6;s3;s4;s6;s7s10;s11s12;d5;d6;d7;s3s4;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;5.1193,2.1825,0;-3.1601,1.8777,0;1.5883,-.8097,0;5.8615,1.5124,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1678,1.8749,0;-2.2089,1.5691,0;3.2163,1.5672,0;-1.5832,-.7024,0;5.3285,3.1604,0;-3.3684,2.8557,0;.5008,1.5426,0;-.1833,-1.7223,0;-3.9029,1.2082,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;6.1965,1.8835,0;5.5264,1.1413,0;6.2326,1.1773,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;4.3216,1.3991,0;4.0139,2.3506,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;-.4777,-2.1264,0;-4.3785,1.3626,0;

Duplicates ChEBI185438

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185438.sdf

Formula	C₁₄H₁₈O₆
MW	282.29
InChIKey	OWPHNZJOHJVXST-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	2.2151
PSA	104.81
MR	71.3791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.68159
PM7_Total_Energy_ev	-3735.47264
PM7_Electronic_Energy_ev	-26040.44291
PM7_Dipole_Debye	5.45179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	282.82
PM7_COSMO_Volue_cubic_ang	339.46
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	2.502648965171915
OPENEYE_Name	2-(2-carboxyethyl)-4-methyl-5-(4-oxopentyl)furan-3-carboxylic acid
SMILES	c1(c(c(oc1CCC(=O)O)CCCC(=O)C)C)C(=O)O
Canonical_SMILES	CC(=O)CCCc1oc(c(c1C)C(=O)O)CCC(=O)O
InChI	1/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(H,16,17)(H,18,19)
AuxInfo	1/1/N:9,8,14,12,11,10,13,6,2,4,3,7,1,5,16,17,20,15,19,18/E:(16,17)(18,19)/F:9,8,14,12,11,10,13,6,2,4,3,7,1,5,16,20,17,19,15,18/rA:38nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;;;s2;s6;s3;s4;s6;s7s10;s11s12;d5;d6;d7;s3s4;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;5.1193,2.1825,0;-3.1601,1.8777,0;1.5883,-.8097,0;5.8615,1.5124,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1678,1.8749,0;-2.2089,1.5691,0;3.2163,1.5672,0;-1.5832,-.7024,0;5.3285,3.1604,0;-3.3684,2.8557,0;.5008,1.5426,0;-.1833,-1.7223,0;-3.9029,1.2082,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;6.1965,1.8835,0;5.5264,1.1413,0;6.2326,1.1773,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;4.3216,1.3991,0;4.0139,2.3506,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;-.4777,-2.1264,0;-4.3785,1.3626,0;
Duplicates	ChEBI185438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185438.sdf