CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37162 (12020)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey PAWGRNGPMLVJQH-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 3.96

logP 3.7679

PSA 37.3

MR 61.0958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.36359

PM7_Total_Energy_ev -2362.68472

PM7_Electronic_Energy_ev -13533.39379

PM7_Dipole_Debye 2.57573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 285.9

PM7_COSMO_Volue_cubic_ang 285.78

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 10.453

PM7_Global_Hardness_ev 5.2265

PM7_Global_Softness_ev 0.19133263178035015

PM7_Chemical_Potential_ev -5.5115

PM7_Electronigativity_ev 5.5115

PM7_Back_Donation_Energy_ev -1.306625

PM7_Electrophilicity_ev 2.9060204965081793

OPENEYE_Name (~{E})-dodec-2-enoic acid

SMILES C(=CCCCCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCCC/C=C/C(=O)O

InChI 1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+

AuxInfo 1/1/N:4,6,8,10,12,11,9,7,5,2,1,3,13,14/E:(13,14)/F:4,6,8,10,12,11,9,7,5,2,1,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;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;-.5,.866,0;4,-8.6603,0;0,-1.7321,0;3.5,-7.7942,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-.25,2.1651,0;

Duplicates ChEBI37162;ChEBI38371;ChEBI38372

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37162.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37162.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37162.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	PAWGRNGPMLVJQH-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	3.96
logP	3.7679
PSA	37.3
MR	61.0958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.36359
PM7_Total_Energy_ev	-2362.68472
PM7_Electronic_Energy_ev	-13533.39379
PM7_Dipole_Debye	2.57573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	285.9
PM7_COSMO_Volue_cubic_ang	285.78
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	10.453
PM7_Global_Hardness_ev	5.2265
PM7_Global_Softness_ev	0.19133263178035015
PM7_Chemical_Potential_ev	-5.5115
PM7_Electronigativity_ev	5.5115
PM7_Back_Donation_Energy_ev	-1.306625
PM7_Electrophilicity_ev	2.9060204965081793
OPENEYE_Name	(~{E})-dodec-2-enoic acid
SMILES	C(=CCCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCC/C=C/C(=O)O
InChI	1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
AuxInfo	1/1/N:4,6,8,10,12,11,9,7,5,2,1,3,13,14/E:(13,14)/F:4,6,8,10,12,11,9,7,5,2,1,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;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;-.5,.866,0;4,-8.6603,0;0,-1.7321,0;3.5,-7.7942,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-.25,2.1651,0;
Duplicates	ChEBI37162;ChEBI38371;ChEBI38372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37162.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37162.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37162.sdf