CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183345 (98159)

Formula C₁₂H₁₈O₇

MW 274.27

InChIKey OYYWSHUPASUUHF-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 0.8545

PSA 117.97

MR 64.5666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.84871

PM7_Total_Energy_ev -3785.62907

PM7_Electronic_Energy_ev -24883.19679

PM7_Dipole_Debye 1.48228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 292.57

PM7_COSMO_Volue_cubic_ang 331.28

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 10.688

PM7_Global_Hardness_ev 5.344

PM7_Global_Softness_ev 0.18712574850299402

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.336

PM7_Electrophilicity_ev 2.4709319797904192

OPENEYE_Name 4-acetyl-4-ethoxycarbonyl-heptanedioic acid

SMILES C(=O)(C)C(C(=O)OCC)(CCC(=O)O)CCC(=O)O

Canonical_SMILES CCOC(=O)C(C(=O)C)(CCC(=O)O)CCC(=O)O

InChI 1/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)

AuxInfo 1/1/N:6,5,11,7,8,9,10,1,2,3,4,12,13,14,17,15,18,16,19/E:(4,5)(6,7)(9,10)(14,15,16,17)/gE:(1,2)/F:6,5,11,7,8,9,10,1,2,3,4,12,13,17,14,18,15,16,19/E:(4,5)(6,7)(9,10)(14,16)(15,17)/rA:37nCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s3;s7;s8;s6;s1s4s9s10;d1;d2;d3;d4;s2;s3;s4s11;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;/rC:;2.0981,2.366,0;-3.0981,-.634,0;-1,1.7321,0;-.5,-.866,0;-3,3.4641,0;1.2321,1.866,0;-2.2321,-.134,0;.366,1.366,0;-1.366,.366,0;-2.5,2.5981,0;-.5,.866,0;1,0,0;2.0981,3.366,0;-3.0981,-1.634,0;-.5,2.5981,0;2.9641,1.866,0;-3.9641,-.134,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;.9821,2.299,0;1.4821,1.433,0;-1.9821,-.567,0;-2.4821,.299,0;.116,1.799,0;.616,.933,0;-1.116,-.067,0;-1.616,.799,0;-2.067,2.8481,0;-2.933,2.3481,0;3.3971,2.116,0;-4.3971,-.384,0;

Duplicates ChEBI183345

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183345.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183345.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183345.sdf

Formula	C₁₂H₁₈O₇
MW	274.27
InChIKey	OYYWSHUPASUUHF-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	0.8545
PSA	117.97
MR	64.5666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.84871
PM7_Total_Energy_ev	-3785.62907
PM7_Electronic_Energy_ev	-24883.19679
PM7_Dipole_Debye	1.48228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	292.57
PM7_COSMO_Volue_cubic_ang	331.28
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	10.688
PM7_Global_Hardness_ev	5.344
PM7_Global_Softness_ev	0.18712574850299402
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.336
PM7_Electrophilicity_ev	2.4709319797904192
OPENEYE_Name	4-acetyl-4-ethoxycarbonyl-heptanedioic acid
SMILES	C(=O)(C)C(C(=O)OCC)(CCC(=O)O)CCC(=O)O
Canonical_SMILES	CCOC(=O)C(C(=O)C)(CCC(=O)O)CCC(=O)O
InChI	1/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)
AuxInfo	1/1/N:6,5,11,7,8,9,10,1,2,3,4,12,13,14,17,15,18,16,19/E:(4,5)(6,7)(9,10)(14,15,16,17)/gE:(1,2)/F:6,5,11,7,8,9,10,1,2,3,4,12,13,17,14,18,15,16,19/E:(4,5)(6,7)(9,10)(14,16)(15,17)/rA:37nCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s3;s7;s8;s6;s1s4s9s10;d1;d2;d3;d4;s2;s3;s4s11;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;/rC:;2.0981,2.366,0;-3.0981,-.634,0;-1,1.7321,0;-.5,-.866,0;-3,3.4641,0;1.2321,1.866,0;-2.2321,-.134,0;.366,1.366,0;-1.366,.366,0;-2.5,2.5981,0;-.5,.866,0;1,0,0;2.0981,3.366,0;-3.0981,-1.634,0;-.5,2.5981,0;2.9641,1.866,0;-3.9641,-.134,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;.9821,2.299,0;1.4821,1.433,0;-1.9821,-.567,0;-2.4821,.299,0;.116,1.799,0;.616,.933,0;-1.116,-.067,0;-1.616,.799,0;-2.067,2.8481,0;-2.933,2.3481,0;3.3971,2.116,0;-4.3971,-.384,0;
Duplicates	ChEBI183345
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183345.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183345.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183345.sdf