CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17275_p7 (6273)

Formula C₇H₈O₄

MW 156.14

InChIKey NJMGRJLQRLFQQX-JFWNUMTRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 0.738

PSA 74.6

MR 38.8326

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.2731

PM7_Total_Energy_ev -2149.06929

PM7_Electronic_Energy_ev -9938.14882

PM7_Dipole_Debye 13.08853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.869

PM7_LUMO_Energy_ev 8.67

PM7_COSMO_Area_square_ang 184.28

PM7_COSMO_Volue_cubic_ang 189.42

PM7_Electron_Affinity_ev -8.67

PM7_Ionization_Energy_ev 0.869

PM7_Energy_Gap_ev 9.539

PM7_Global_Hardness_ev 4.7695

PM7_Global_Softness_ev 0.2096655833944858

PM7_Chemical_Potential_ev 3.9005

PM7_Electronigativity_ev -3.9005

PM7_Back_Donation_Energy_ev -1.192375

PM7_Electrophilicity_ev 1.5949156358108816

OPENEYE_Name (~{Z})-2-isopropylbut-2-enedioate

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

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

InChI 1/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/fC7H8O4/q-2

InChI_3D 1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-

AuxInfo 1/1/N:5,6,1,7,2,3,4,8,10,9,11/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:19nCCCCCCCOOO-O-HHHHHHHH/rB:w1;s1;s2;;;s2s5s6;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;-1.5,.866,0;-2,-1.7321,0;0,1.7321,0;-2,0,0;.5,0,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;1.116,-1.6651,0;.616,-.799,0;1.299,-.9821,0;.25,-2.1651,0;

Duplicates ChEBI17275_p7;ChEBI58085

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p7.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	NJMGRJLQRLFQQX-JFWNUMTRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	0.738
PSA	74.6
MR	38.8326
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.2731
PM7_Total_Energy_ev	-2149.06929
PM7_Electronic_Energy_ev	-9938.14882
PM7_Dipole_Debye	13.08853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.869
PM7_LUMO_Energy_ev	8.67
PM7_COSMO_Area_square_ang	184.28
PM7_COSMO_Volue_cubic_ang	189.42
PM7_Electron_Affinity_ev	-8.67
PM7_Ionization_Energy_ev	0.869
PM7_Energy_Gap_ev	9.539
PM7_Global_Hardness_ev	4.7695
PM7_Global_Softness_ev	0.2096655833944858
PM7_Chemical_Potential_ev	3.9005
PM7_Electronigativity_ev	-3.9005
PM7_Back_Donation_Energy_ev	-1.192375
PM7_Electrophilicity_ev	1.5949156358108816
OPENEYE_Name	(~{Z})-2-isopropylbut-2-enedioate
SMILES	C(=C(C(=O)[O-])C(C)C)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C(C(=O)O)/C(C)C
InChI	1/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/fC7H8O4/q-2
InChI_3D	1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-
AuxInfo	1/1/N:5,6,1,7,2,3,4,8,10,9,11/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:19nCCCCCCCOOO-O-HHHHHHHH/rB:w1;s1;s2;;;s2s5s6;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;-1.5,.866,0;-2,-1.7321,0;0,1.7321,0;-2,0,0;.5,0,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;1.116,-1.6651,0;.616,-.799,0;1.299,-.9821,0;.25,-2.1651,0;
Duplicates	ChEBI17275_p7;ChEBI58085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p7.sdf