CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17708_s0 (6569)

Formula C₇H₇O₄

MW 155.13

InChIKey PUCYIVFXTPWJDD-CKQSQPEENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP -0.711

PSA 77.76

MR 36.8344

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.49427

PM7_Total_Energy_ev -2136.85939

PM7_Electronic_Energy_ev -10253.51048

PM7_Dipole_Debye 7.10087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.067

PM7_LUMO_Energy_ev 3.372

PM7_COSMO_Area_square_ang 165.43

PM7_COSMO_Volue_cubic_ang 170.2

PM7_Electron_Affinity_ev -3.372

PM7_Ionization_Energy_ev 5.067

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -0.8475

PM7_Electronigativity_ev 0.8475

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 0.08511153572698187

OPENEYE_Name (1~{R},6~{R})-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

SMILES C1=CC(C(C=C1)(C(=O)[O-])O)O

Canonical_SMILES OC(=O)[C@@]1(O)C=CC=C[C@H]1O

InChI 1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/fC7H7O4/q-1

InChI_3D 1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,10,8,9,11/E:(9,10)/F:m/E:m/rA:18cCCCCCCCO-OOOHHHHHHH/rB:s1;d1;d2;;s3;s4s5s6;s5;d5;s6;s7;s1;s2;s3;s4;s6;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;1.7002,3.4159,0;3.3255,2.8171,0;2.0752,-.9404,0;3.4578,.6979,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;2.5674,-1.0281,0;3.78,1.0803,0;

Duplicates ChEBI17708_s0;ChEBI60129;ChEBI60131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17708_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17708_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17708_s0.sdf

Formula	C₇H₇O₄
MW	155.13
InChIKey	PUCYIVFXTPWJDD-CKQSQPEENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	-0.711
PSA	77.76
MR	36.8344
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.49427
PM7_Total_Energy_ev	-2136.85939
PM7_Electronic_Energy_ev	-10253.51048
PM7_Dipole_Debye	7.10087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.067
PM7_LUMO_Energy_ev	3.372
PM7_COSMO_Area_square_ang	165.43
PM7_COSMO_Volue_cubic_ang	170.2
PM7_Electron_Affinity_ev	-3.372
PM7_Ionization_Energy_ev	5.067
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-0.8475
PM7_Electronigativity_ev	0.8475
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	0.08511153572698187
OPENEYE_Name	(1~{R},6~{R})-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILES	C1=CC(C(C=C1)(C(=O)[O-])O)O
Canonical_SMILES	OC(=O)[C@@]1(O)C=CC=C[C@H]1O
InChI	1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/fC7H7O4/q-1
InChI_3D	1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,10,8,9,11/E:(9,10)/F:m/E:m/rA:18cCCCCCCCO-OOOHHHHHHH/rB:s1;d1;d2;;s3;s4s5s6;s5;d5;s6;s7;s1;s2;s3;s4;s6;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;1.7002,3.4159,0;3.3255,2.8171,0;2.0752,-.9404,0;3.4578,.6979,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;2.5674,-1.0281,0;3.78,1.0803,0;
Duplicates	ChEBI17708_s0;ChEBI60129;ChEBI60131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17708_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17708_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17708_s0.sdf