CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15707 (5098)

Formula C₁₂H₁₂O₄

MW 220.22

InChIKey WHAWELFEJQCZFJ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.6933

PSA 71.44

MR 57.8363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.89778

PM7_Total_Energy_ev -2816.90541

PM7_Electronic_Energy_ev -15412.52

PM7_Dipole_Debye 4.12345

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.2

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 256.02

PM7_COSMO_Volue_cubic_ang 264.16

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 10.2

PM7_Energy_Gap_ev 9.366

PM7_Global_Hardness_ev 4.683

PM7_Global_Softness_ev 0.21353833013025839

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -1.17075

PM7_Electrophilicity_ev 3.249763933376041

OPENEYE_Name 2,6-dioxo-6-phenyl-hexanoic acid

SMILES c1ccc(cc1)C(=O)CCCC(=O)C(=O)O

Canonical_SMILES O=C(c1ccccc1)CCCC(=O)C(=O)O

InChI 1/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,12,4,5,10,11,6,7,8,9,13,14,15,16/E:(2,3)(5,6)(15,16)/F:1,2,3,12,4,5,10,11,6,7,8,9,13,14,16,15/E:(2,3)(5,6)/rA:28nCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7;s8;s10s11;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-3.4641,5.0104,0;-3.4641,6.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;.866,3.5104,0;-4.3301,4.5104,0;-2.5981,6.5104,0;-4.3301,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-4.3301,7.0104,0;

Duplicates ChEBI15707

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15707.sdf

Formula	C₁₂H₁₂O₄
MW	220.22
InChIKey	WHAWELFEJQCZFJ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.6933
PSA	71.44
MR	57.8363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.89778
PM7_Total_Energy_ev	-2816.90541
PM7_Electronic_Energy_ev	-15412.52
PM7_Dipole_Debye	4.12345
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.2
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	256.02
PM7_COSMO_Volue_cubic_ang	264.16
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	10.2
PM7_Energy_Gap_ev	9.366
PM7_Global_Hardness_ev	4.683
PM7_Global_Softness_ev	0.21353833013025839
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-1.17075
PM7_Electrophilicity_ev	3.249763933376041
OPENEYE_Name	2,6-dioxo-6-phenyl-hexanoic acid
SMILES	c1ccc(cc1)C(=O)CCCC(=O)C(=O)O
Canonical_SMILES	O=C(c1ccccc1)CCCC(=O)C(=O)O
InChI	1/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,12,4,5,10,11,6,7,8,9,13,14,15,16/E:(2,3)(5,6)(15,16)/F:1,2,3,12,4,5,10,11,6,7,8,9,13,14,16,15/E:(2,3)(5,6)/rA:28nCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7;s8;s10s11;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-3.4641,5.0104,0;-3.4641,6.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;.866,3.5104,0;-4.3301,4.5104,0;-2.5981,6.5104,0;-4.3301,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-4.3301,7.0104,0;
Duplicates	ChEBI15707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15707.sdf