CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49099 (14176)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey XIWBCMGFBNMOMY-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.1135

PSA 74.6

MR 49.2556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.38993

PM7_Total_Energy_ev -2544.7293

PM7_Electronic_Energy_ev -14148.36869

PM7_Dipole_Debye 3.19711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 208.78

PM7_COSMO_Volue_cubic_ang 226.19

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 2.7106577604864475

OPENEYE_Name 2-methyl-2-phenyl-propanedioic acid

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

Canonical_SMILES OC(=O)C(c1ccccc1)(C(=O)O)C

InChI 1/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,10,11,13,12,14/E:(3,4)(5,6)(8,9)(11,12,13,14)/gE:(1,2)/F:9,1,2,3,4,5,6,7,8,10,13,11,14,12/E:(3,4)(5,6)(8,9)(11,13)(12,14)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8s9;d7;d8;s7;s8;s1;s2;s3;s4;s5;s9;s9;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;-.866,5.2604,0;1.5,2.8944,0;.866,5.2604,0;1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.866,5.7604,0;2,4.6264,0;

Duplicates ChEBI49099

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49099.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	XIWBCMGFBNMOMY-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.1135
PSA	74.6
MR	49.2556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.38993
PM7_Total_Energy_ev	-2544.7293
PM7_Electronic_Energy_ev	-14148.36869
PM7_Dipole_Debye	3.19711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	208.78
PM7_COSMO_Volue_cubic_ang	226.19
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	2.7106577604864475
OPENEYE_Name	2-methyl-2-phenyl-propanedioic acid
SMILES	c1ccc(cc1)C(C(=O)O)(C(=O)O)C
Canonical_SMILES	OC(=O)C(c1ccccc1)(C(=O)O)C
InChI	1/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,10,11,13,12,14/E:(3,4)(5,6)(8,9)(11,12,13,14)/gE:(1,2)/F:9,1,2,3,4,5,6,7,8,10,13,11,14,12/E:(3,4)(5,6)(8,9)(11,13)(12,14)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8s9;d7;d8;s7;s8;s1;s2;s3;s4;s5;s9;s9;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;-.866,5.2604,0;1.5,2.8944,0;.866,5.2604,0;1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.866,5.7604,0;2,4.6264,0;
Duplicates	ChEBI49099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49099.sdf