CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2402_m2 (579)

Formula C₄H₄O₄

MW 116.07

InChIKey VZCYOOQTPOCHFL-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 2

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 -1.14

logP -0.2882

PSA 74.6

MR 24.4116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.6337

PM7_Total_Energy_ev -1726.39719

PM7_Electronic_Energy_ev -6344.74088

PM7_Dipole_Debye 2.412

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.288

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 135.98

PM7_COSMO_Volue_cubic_ang 124.63

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 11.288

PM7_Energy_Gap_ev 10.065

PM7_Global_Hardness_ev 5.0325

PM7_Global_Softness_ev 0.19870839542970692

PM7_Chemical_Potential_ev -6.2555

PM7_Electronigativity_ev 6.2555

PM7_Back_Donation_Energy_ev -1.258125

PM7_Electrophilicity_ev 3.88785695479384

OPENEYE_Name maleic acid

SMILES C(=CC(=O)O)C(=O)O

Canonical_SMILES OC(=O)/C=CC(=O)O

InChI 1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:12nCCCCOOOOHHHH/rB:w1;s1;s2;d3;d4;s3;s4;s1;s2;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-.25,-3.0311,0;

Duplicates ChEBI2402_m2;ChEBI2402_m3;ChEBI2947_m2;ChEBI2947_m3;ChEBI3184_m2;ChEBI3645_m2;ChEBI3739_m2;ChEBI4465_m2;ChEBI4785_m2;ChEBI5139_m1;ChEBI5857_m1;ChEBI6874_m2;ChEBI6894_m2;ChEBI9600_m2;ChEBI18012;ChEBI18300;ChEBI22958;ChEBI31256_m1;ChEBI31309_m1;ChEBI31353_m2;ChEBI31361_m1;ChEBI31500_m2;ChEBI31554_m2;ChEBI31721_m2;ChEBI31862_m2;ChEBI31914_m1;ChEBI31979_m2;ChEBI31979_m3;ChEBI31990_m2;ChEBI32057_m2;ChEBI32057_m3;ChEBI32261_m1;ChEBI32308_m2;ChEBI50214_m2;ChEBI51241_m1;ChEBI51241_m2;ChEBI53777_m3;ChEBI59273_m2;ChEBI59330_m2;ChEBI59865_m2;ChEBI59865_m3;ChEBI63108_m3;ChEBI63109_m3;ChEBI63718_m2;ChEBI64134_m2;ChEBI64144_m2;ChEBI64194_m1;ChEBI64202_m2;ChEBI67100_m2;ChEBI68573_m2;ChEBI71246_m2;ChEBI71248_m2;ChEBI71953_m2;ChEBI72295_m2;ChEBI76003_m2;ChEBI76003_m3;ChEBI83841_m2;ChEBI90853_m3;ChEBI90923_m1;ChEBI91084_m1;ChEBI101097_m2;ChEBI155927_m2;ChEBI176786_m2;ChEBI176788_m1;ChEBI180901_m2;ChEBI181006_m2;ChEBI181016_m2;ChEBI182669_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2402_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2402_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2402_m2.sdf

Formula	C₄H₄O₄
MW	116.07
InChIKey	VZCYOOQTPOCHFL-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	2
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	-1.14
logP	-0.2882
PSA	74.6
MR	24.4116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.6337
PM7_Total_Energy_ev	-1726.39719
PM7_Electronic_Energy_ev	-6344.74088
PM7_Dipole_Debye	2.412
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.288
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	135.98
PM7_COSMO_Volue_cubic_ang	124.63
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	11.288
PM7_Energy_Gap_ev	10.065
PM7_Global_Hardness_ev	5.0325
PM7_Global_Softness_ev	0.19870839542970692
PM7_Chemical_Potential_ev	-6.2555
PM7_Electronigativity_ev	6.2555
PM7_Back_Donation_Energy_ev	-1.258125
PM7_Electrophilicity_ev	3.88785695479384
OPENEYE_Name	maleic acid
SMILES	C(=CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=CC(=O)O
InChI	1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:12nCCCCOOOOHHHH/rB:w1;s1;s2;d3;d4;s3;s4;s1;s2;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-.25,-3.0311,0;
Duplicates	ChEBI2402_m2;ChEBI2402_m3;ChEBI2947_m2;ChEBI2947_m3;ChEBI3184_m2;ChEBI3645_m2;ChEBI3739_m2;ChEBI4465_m2;ChEBI4785_m2;ChEBI5139_m1;ChEBI5857_m1;ChEBI6874_m2;ChEBI6894_m2;ChEBI9600_m2;ChEBI18012;ChEBI18300;ChEBI22958;ChEBI31256_m1;ChEBI31309_m1;ChEBI31353_m2;ChEBI31361_m1;ChEBI31500_m2;ChEBI31554_m2;ChEBI31721_m2;ChEBI31862_m2;ChEBI31914_m1;ChEBI31979_m2;ChEBI31979_m3;ChEBI31990_m2;ChEBI32057_m2;ChEBI32057_m3;ChEBI32261_m1;ChEBI32308_m2;ChEBI50214_m2;ChEBI51241_m1;ChEBI51241_m2;ChEBI53777_m3;ChEBI59273_m2;ChEBI59330_m2;ChEBI59865_m2;ChEBI59865_m3;ChEBI63108_m3;ChEBI63109_m3;ChEBI63718_m2;ChEBI64134_m2;ChEBI64144_m2;ChEBI64194_m1;ChEBI64202_m2;ChEBI67100_m2;ChEBI68573_m2;ChEBI71246_m2;ChEBI71248_m2;ChEBI71953_m2;ChEBI72295_m2;ChEBI76003_m2;ChEBI76003_m3;ChEBI83841_m2;ChEBI90853_m3;ChEBI90923_m1;ChEBI91084_m1;ChEBI101097_m2;ChEBI155927_m2;ChEBI176786_m2;ChEBI176788_m1;ChEBI180901_m2;ChEBI181006_m2;ChEBI181016_m2;ChEBI182669_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2402_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2402_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2402_m2.sdf