CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37207 (12023)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey XZJZNZATFHOMSJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.7679

PSA 37.3

MR 61.0958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.3679

PM7_Total_Energy_ev -2362.6289

PM7_Electronic_Energy_ev -13768.45882

PM7_Dipole_Debye 2.20685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 282.94

PM7_COSMO_Volue_cubic_ang 284.36

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 10.761

PM7_Global_Hardness_ev 5.3805

PM7_Global_Softness_ev 0.18585633305454882

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.345125

PM7_Electrophilicity_ev 2.036654795093393

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

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

Canonical_SMILES CCCCCCCC/C=CCC(=O)O

InChI 1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-

AuxInfo 1/1/N:4,7,9,11,12,10,8,6,2,1,5,3,13,14/E:(13,14)/F:4,7,9,11,12,10,8,6,2,1,5,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8;s9;s10s11;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-1,1.7321,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-2.25,2.1651,0;

Duplicates ChEBI37207;ChEBI38373;ChEBI38374

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37207.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	XZJZNZATFHOMSJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.7679
PSA	37.3
MR	61.0958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.3679
PM7_Total_Energy_ev	-2362.6289
PM7_Electronic_Energy_ev	-13768.45882
PM7_Dipole_Debye	2.20685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	282.94
PM7_COSMO_Volue_cubic_ang	284.36
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	10.761
PM7_Global_Hardness_ev	5.3805
PM7_Global_Softness_ev	0.18585633305454882
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.345125
PM7_Electrophilicity_ev	2.036654795093393
OPENEYE_Name	(~{Z})-dodec-3-enoic acid
SMILES	C(=CCCCCCCCC)CC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCC(=O)O
InChI	1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-
AuxInfo	1/1/N:4,7,9,11,12,10,8,6,2,1,5,3,13,14/E:(13,14)/F:4,7,9,11,12,10,8,6,2,1,5,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8;s9;s10s11;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-1,1.7321,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-2.25,2.1651,0;
Duplicates	ChEBI37207;ChEBI38373;ChEBI38374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37207.sdf