CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI915_s0_t0 (220)

Formula C₇H₁₀O₆

MW 190.15

InChIKey APNIDHDQYISZAE-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -0.2614

PSA 115.06

MR 41.5662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.73073

PM7_Total_Energy_ev -2767.02248

PM7_Electronic_Energy_ev -13574.26283

PM7_Dipole_Debye 3.06526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.251

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 211.48

PM7_COSMO_Volue_cubic_ang 213.53

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 10.251

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 3.2509101972637606

OPENEYE_Name (~{Z},4~{R})-2,4-dihydroxyhept-2-enedioic acid

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

Canonical_SMILES O[C@@H](/C=C(/C(=O)O)O)CCC(=O)O

InChI 1/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/b5-3-/t4-/m1/s1

AuxInfo 1/1/N:6,5,1,7,2,4,3,13,10,9,12,8,11/E:(10,11)(12,13)/F:6,5,1,7,2,4,3,13,10,12,9,11,8/rA:23cCCCCCCCOOOOOOHHHHHHHHHH/rB:w1;s2;;s4;s5;s1s6;d3;d4;s2;s3;s4;s7;s1;s5;s5;s6;s6;s7;s10;s11;s12;s13;/rC:;-.5,-.866,0;0,-1.7321,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;-3,3.4641,0;-1.5,-.866,0;1,-1.7321,0;-1.5,4.3301,0;.366,1.366,0;.5,0,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;-1.75,-1.299,0;1.25,-2.1651,0;-1.75,4.7631,0;.799,1.116,0;

Duplicates ChEBI915_s0_t0;ChEBI165377_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t0.sdf

Formula	C₇H₁₀O₆
MW	190.15
InChIKey	APNIDHDQYISZAE-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-0.2614
PSA	115.06
MR	41.5662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.73073
PM7_Total_Energy_ev	-2767.02248
PM7_Electronic_Energy_ev	-13574.26283
PM7_Dipole_Debye	3.06526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.251
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	211.48
PM7_COSMO_Volue_cubic_ang	213.53
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	10.251
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	3.2509101972637606
OPENEYE_Name	(~{Z},4~{R})-2,4-dihydroxyhept-2-enedioic acid
SMILES	C(=C(C(=O)O)O)C(CCC(=O)O)O
Canonical_SMILES	O[C@@H](/C=C(/C(=O)O)O)CCC(=O)O
InChI	1/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/b5-3-/t4-/m1/s1
AuxInfo	1/1/N:6,5,1,7,2,4,3,13,10,9,12,8,11/E:(10,11)(12,13)/F:6,5,1,7,2,4,3,13,10,12,9,11,8/rA:23cCCCCCCCOOOOOOHHHHHHHHHH/rB:w1;s2;;s4;s5;s1s6;d3;d4;s2;s3;s4;s7;s1;s5;s5;s6;s6;s7;s10;s11;s12;s13;/rC:;-.5,-.866,0;0,-1.7321,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;-3,3.4641,0;-1.5,-.866,0;1,-1.7321,0;-1.5,4.3301,0;.366,1.366,0;.5,0,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;-1.75,-1.299,0;1.25,-2.1651,0;-1.75,4.7631,0;.799,1.116,0;
Duplicates	ChEBI915_s0_t0;ChEBI165377_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t0.sdf