CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187577 (101990)

Formula C₁₂H₂₀O₄

MW 228.29

InChIKey KOJGUMRURQVAIH-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 12

Unbranched_Chain 10

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 1.58

logP 2.8326

PSA 74.6

MR 62.8676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.30162

PM7_Total_Energy_ev -2926.4959

PM7_Electronic_Energy_ev -16517.52407

PM7_Dipole_Debye 1.73445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 297.14

PM7_COSMO_Volue_cubic_ang 303.85

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 10.767

PM7_Global_Hardness_ev 5.3835

PM7_Global_Softness_ev 0.1857527630723507

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.345875

PM7_Electrophilicity_ev 2.0959645444413484

OPENEYE_Name (~{Z})-dodec-3-enedioic acid

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

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

InChI 1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5,7H,1-4,6,8-10H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5,7H,1-4,6,8-10H2,(H,13,14)(H,15,16)/b7-5-

AuxInfo 1/1/N:8,10,6,12,2,11,1,9,5,7,3,4,13,15,14,16/E:(13,14)(15,16)/F:8,10,6,12,2,11,1,9,5,7,3,4,15,13,16,14/rA:36nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8;s9;s10s11;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-.5,-.866,0;-1,1.7321,0;3.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;-.5,2.5981,0;3,-8.6603,0;-2,1.7321,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.25,2.1651,0;4.75,-8.2272,0;

Duplicates ChEBI187577

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187577.sdf

Formula	C₁₂H₂₀O₄
MW	228.29
InChIKey	KOJGUMRURQVAIH-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	12
Unbranched_Chain	10
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	1.58
logP	2.8326
PSA	74.6
MR	62.8676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.30162
PM7_Total_Energy_ev	-2926.4959
PM7_Electronic_Energy_ev	-16517.52407
PM7_Dipole_Debye	1.73445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	297.14
PM7_COSMO_Volue_cubic_ang	303.85
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	10.767
PM7_Global_Hardness_ev	5.3835
PM7_Global_Softness_ev	0.1857527630723507
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.345875
PM7_Electrophilicity_ev	2.0959645444413484
OPENEYE_Name	(~{Z})-dodec-3-enedioic acid
SMILES	C(=CCCCCCCCC(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)CCCCCCC/C=CCC(=O)O
InChI	1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5,7H,1-4,6,8-10H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5,7H,1-4,6,8-10H2,(H,13,14)(H,15,16)/b7-5-
AuxInfo	1/1/N:8,10,6,12,2,11,1,9,5,7,3,4,13,15,14,16/E:(13,14)(15,16)/F:8,10,6,12,2,11,1,9,5,7,3,4,15,13,16,14/rA:36nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8;s9;s10s11;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;-.5,-.866,0;-1,1.7321,0;3.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;-.5,2.5981,0;3,-8.6603,0;-2,1.7321,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.25,2.1651,0;4.75,-8.2272,0;
Duplicates	ChEBI187577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187577.sdf