CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191236_s0 (105079)

Formula C₁₂H₁₂O₄

MW 220.22

InChIKey OHQFGTDAUDLCBG-IMDADEMRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.713

PSA 74.6

MR 59.1456

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.6138

PM7_Total_Energy_ev -2818.66037

PM7_Electronic_Energy_ev -16321.68868

PM7_Dipole_Debye 18.39151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.374

PM7_LUMO_Energy_ev 5.699

PM7_COSMO_Area_square_ang 246.02

PM7_COSMO_Volue_cubic_ang 265.36

PM7_Electron_Affinity_ev -5.699

PM7_Ionization_Energy_ev 1.374

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev 2.1625

PM7_Electronigativity_ev -2.1625

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 0.6611630496253358

OPENEYE_Name (2~{S})-2-(m-tolylmethyl)butanedioate

SMILES c1cc(cc(c1)CC(C(=O)[O-])CC(=O)[O-])C

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)Cc1cccc(c1)C

InChI 1/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2/fC12H12O4/q-2

InChI_3D 1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,11,5,6,12,7,8,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCCO-O-OOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s6;s7;s8s10s11;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;1.7328,-.0038,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,6.5104,0;1.5,4.8764,0;.866,6.5104,0;1.5,3.1444,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;

Duplicates ChEBI191236_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191236_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191236_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191236_s0.sdf

Formula	C₁₂H₁₂O₄
MW	220.22
InChIKey	OHQFGTDAUDLCBG-IMDADEMRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.713
PSA	74.6
MR	59.1456
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.6138
PM7_Total_Energy_ev	-2818.66037
PM7_Electronic_Energy_ev	-16321.68868
PM7_Dipole_Debye	18.39151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.374
PM7_LUMO_Energy_ev	5.699
PM7_COSMO_Area_square_ang	246.02
PM7_COSMO_Volue_cubic_ang	265.36
PM7_Electron_Affinity_ev	-5.699
PM7_Ionization_Energy_ev	1.374
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	2.1625
PM7_Electronigativity_ev	-2.1625
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	0.6611630496253358
OPENEYE_Name	(2~{S})-2-(m-tolylmethyl)butanedioate
SMILES	c1cc(cc(c1)CC(C(=O)[O-])CC(=O)[O-])C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)Cc1cccc(c1)C
InChI	1/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2/fC12H12O4/q-2
InChI_3D	1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,11,5,6,12,7,8,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCCO-O-OOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s6;s7;s8s10s11;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;1.7328,-.0038,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,6.5104,0;1.5,4.8764,0;.866,6.5104,0;1.5,3.1444,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;
Duplicates	ChEBI191236_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191236_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191236_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191236_s0.sdf