CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17275_p0 (6272)

Formula C₇H₁₀O₄

MW 158.15

InChIKey NJMGRJLQRLFQQX-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.738

PSA 74.6

MR 38.8326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.54004

PM7_Total_Energy_ev -2176.50916

PM7_Electronic_Energy_ev -10616.70887

PM7_Dipole_Debye 2.88842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.031

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 185.58

PM7_COSMO_Volue_cubic_ang 191.1

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 11.031

PM7_Energy_Gap_ev 10.087

PM7_Global_Hardness_ev 5.0435

PM7_Global_Softness_ev 0.1982750074353128

PM7_Chemical_Potential_ev -5.9875

PM7_Electronigativity_ev 5.9875

PM7_Back_Donation_Energy_ev -1.260875

PM7_Electrophilicity_ev 3.5540949985129373

OPENEYE_Name (~{Z})-2-isopropylbut-2-enedioic acid

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)/f/h8,10H

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:5,6,1,7,2,3,4,10,8,11,9/E:(1,2)/rA:21nCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;s2;;;s2s5s6;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s10;s11;/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;-.25,2.1651,0;-2.5,0,0;

Duplicates ChEBI17275_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p0.sdf

Formula	C₇H₁₀O₄
MW	158.15
InChIKey	NJMGRJLQRLFQQX-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.738
PSA	74.6
MR	38.8326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.54004
PM7_Total_Energy_ev	-2176.50916
PM7_Electronic_Energy_ev	-10616.70887
PM7_Dipole_Debye	2.88842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.031
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	185.58
PM7_COSMO_Volue_cubic_ang	191.1
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	11.031
PM7_Energy_Gap_ev	10.087
PM7_Global_Hardness_ev	5.0435
PM7_Global_Softness_ev	0.1982750074353128
PM7_Chemical_Potential_ev	-5.9875
PM7_Electronigativity_ev	5.9875
PM7_Back_Donation_Energy_ev	-1.260875
PM7_Electrophilicity_ev	3.5540949985129373
OPENEYE_Name	(~{Z})-2-isopropylbut-2-enedioic acid
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)/f/h8,10H
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:5,6,1,7,2,3,4,10,8,11,9/E:(1,2)/rA:21nCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;s2;;;s2s5s6;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s10;s11;/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;-.25,2.1651,0;-2.5,0,0;
Duplicates	ChEBI17275_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17275_p0.sdf