CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181520 (97044)

Formula C₈H₁₂O₄

MW 172.18

InChIKey MZNNPGRTALKBID-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 3

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 -0.74

logP 1.1281

PSA 74.6

MR 43.6396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.46058

PM7_Total_Energy_ev -2326.70859

PM7_Electronic_Energy_ev -11797.69722

PM7_Dipole_Debye 2.89474

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev 0.659

PM7_COSMO_Area_square_ang 211.1

PM7_COSMO_Volue_cubic_ang 215.8

PM7_Electron_Affinity_ev -0.659

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 10.729

PM7_Global_Hardness_ev 5.3645

PM7_Global_Softness_ev 0.18641066268990586

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.341125

PM7_Electrophilicity_ev 2.0637273045018176

OPENEYE_Name 3-[(~{E})-prop-1-enyl]pentanedioic acid

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

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

InChI 1/C8H12O4/c1-2-3-6(4-7(9)10)5-8(11)12/h2-3,6H,4-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H12O4/c1-2-3-6(4-7(9)10)5-8(11)12/h2-3,6H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2+

AuxInfo 1/1/N:5,1,2,6,7,8,3,4,9,11,10,12/E:(4,5)(7,8)(9,10,11,12)/gE:(1,2)/F:5,1,2,6,7,8,3,4,11,9,12,10/E:(4,5)(7,8)(9,11)(10,12)/rA:24nCCCCCCCCOOOOHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s2s6s7;d3;d4;s3;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s11;s12;/rC:;-.5,-.866,0;1.7321,-.7321,0;-1.7321,-2.7321,0;-.5,.866,0;.866,-1.2321,0;-.866,-2.2321,0;0,-1.7321,0;2.5981,-1.2321,0;-2.5981,-2.2321,0;1.7321,.2679,0;-1.7321,-3.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.116,-1.6651,0;.616,-.799,0;-1.116,-1.799,0;-.616,-2.6651,0;.25,-2.1651,0;2.1651,.5179,0;-2.1651,-3.9821,0;

Duplicates ChEBI181520

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181520.sdf

Formula	C₈H₁₂O₄
MW	172.18
InChIKey	MZNNPGRTALKBID-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	3
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	-0.74
logP	1.1281
PSA	74.6
MR	43.6396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.46058
PM7_Total_Energy_ev	-2326.70859
PM7_Electronic_Energy_ev	-11797.69722
PM7_Dipole_Debye	2.89474
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	0.659
PM7_COSMO_Area_square_ang	211.1
PM7_COSMO_Volue_cubic_ang	215.8
PM7_Electron_Affinity_ev	-0.659
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	10.729
PM7_Global_Hardness_ev	5.3645
PM7_Global_Softness_ev	0.18641066268990586
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.341125
PM7_Electrophilicity_ev	2.0637273045018176
OPENEYE_Name	3-[(~{E})-prop-1-enyl]pentanedioic acid
SMILES	C(=CC(CC(=O)O)CC(=O)O)C
Canonical_SMILES	C/C=C/C(CC(=O)O)CC(=O)O
InChI	1/C8H12O4/c1-2-3-6(4-7(9)10)5-8(11)12/h2-3,6H,4-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H12O4/c1-2-3-6(4-7(9)10)5-8(11)12/h2-3,6H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2+
AuxInfo	1/1/N:5,1,2,6,7,8,3,4,9,11,10,12/E:(4,5)(7,8)(9,10,11,12)/gE:(1,2)/F:5,1,2,6,7,8,3,4,11,9,12,10/E:(4,5)(7,8)(9,11)(10,12)/rA:24nCCCCCCCCOOOOHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s2s6s7;d3;d4;s3;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s11;s12;/rC:;-.5,-.866,0;1.7321,-.7321,0;-1.7321,-2.7321,0;-.5,.866,0;.866,-1.2321,0;-.866,-2.2321,0;0,-1.7321,0;2.5981,-1.2321,0;-2.5981,-2.2321,0;1.7321,.2679,0;-1.7321,-3.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.116,-1.6651,0;.616,-.799,0;-1.116,-1.799,0;-.616,-2.6651,0;.25,-2.1651,0;2.1651,.5179,0;-2.1651,-3.9821,0;
Duplicates	ChEBI181520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181520.sdf