CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7814_s0_t0 (3488)

Formula C₇H₈O₇

MW 204.14

InChIKey PYOHERBGXSPHQI-BEGVSOPANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP -0.7943

PSA 128.97

MR 41.2784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.67586

PM7_Total_Energy_ev -3035.70691

PM7_Electronic_Energy_ev -15163.61708

PM7_Dipole_Debye 2.159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 212.39

PM7_COSMO_Volue_cubic_ang 218.68

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 9.81

PM7_Global_Hardness_ev 4.905

PM7_Global_Softness_ev 0.2038735983690112

PM7_Chemical_Potential_ev -6.051

PM7_Electronigativity_ev 6.051

PM7_Back_Donation_Energy_ev -1.22625

PM7_Electrophilicity_ev 3.7323752293577983

OPENEYE_Name (2~{R})-1-oxobutane-1,2,4-tricarboxylic acid

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

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

InChI 1/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/f/h8,11,13H

InChI_3D 1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-/m1/s1

AuxInfo 1/1/N:6,5,7,3,1,4,2,10,13,8,11,14,9,12/E:(8,9)(11,12)(13,14)/F:6,5,7,3,1,4,2,13,10,8,14,11,12,9/rA:22cCCCCCCCOOOOOOOHHHHHHHH/rB:s1;;;s3;s5;s1s4s6;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s12;s13;s14;/rC:;-.5,-.866,0;2.0981,2.366,0;-1,1.7321,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;2.0981,3.366,0;-2,1.7321,0;0,-1.7321,0;2.9641,1.866,0;-.5,2.5981,0;.9821,2.299,0;1.4821,1.433,0;.116,1.799,0;.616,.933,0;-.933,.616,0;-.25,-2.1651,0;3.3971,2.116,0;-.75,3.0311,0;

Duplicates ChEBI7814_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t0.sdf

Formula	C₇H₈O₇
MW	204.14
InChIKey	PYOHERBGXSPHQI-BEGVSOPANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	-0.7943
PSA	128.97
MR	41.2784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.67586
PM7_Total_Energy_ev	-3035.70691
PM7_Electronic_Energy_ev	-15163.61708
PM7_Dipole_Debye	2.159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	212.39
PM7_COSMO_Volue_cubic_ang	218.68
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	9.81
PM7_Global_Hardness_ev	4.905
PM7_Global_Softness_ev	0.2038735983690112
PM7_Chemical_Potential_ev	-6.051
PM7_Electronigativity_ev	6.051
PM7_Back_Donation_Energy_ev	-1.22625
PM7_Electrophilicity_ev	3.7323752293577983
OPENEYE_Name	(2~{R})-1-oxobutane-1,2,4-tricarboxylic acid
SMILES	C(=O)(C(=O)O)C(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@H](C(=O)C(=O)O)C(=O)O
InChI	1/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/f/h8,11,13H
InChI_3D	1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-/m1/s1
AuxInfo	1/1/N:6,5,7,3,1,4,2,10,13,8,11,14,9,12/E:(8,9)(11,12)(13,14)/F:6,5,7,3,1,4,2,13,10,8,14,11,12,9/rA:22cCCCCCCCOOOOOOOHHHHHHHH/rB:s1;;;s3;s5;s1s4s6;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s12;s13;s14;/rC:;-.5,-.866,0;2.0981,2.366,0;-1,1.7321,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;2.0981,3.366,0;-2,1.7321,0;0,-1.7321,0;2.9641,1.866,0;-.5,2.5981,0;.9821,2.299,0;1.4821,1.433,0;.116,1.799,0;.616,.933,0;-.933,.616,0;-.25,-2.1651,0;3.3971,2.116,0;-.75,3.0311,0;
Duplicates	ChEBI7814_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t0.sdf