CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179204_s0 (95239)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey ROYFWQWGQUTENN-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 9

Unbranched_Chain 6

Chiral_Centers 1

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 3.72

logP 3.6238

PSA 37.3

MR 61.0958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.94865

PM7_Total_Energy_ev -2362.6287

PM7_Electronic_Energy_ev -14346.16312

PM7_Dipole_Debye 2.47724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 276.38

PM7_COSMO_Volue_cubic_ang 288.13

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 2.810796108128834

OPENEYE_Name (~{E},5~{R})-5-methylundec-2-enoic acid

SMILES C(=CCC(C)CCCCCC)C(=O)O

Canonical_SMILES CCCCCC[C@H](C/C=C/C(=O)O)C

InChI 1/C12H22O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h7,10-11H,3-6,8-9H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H22O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h7,10-11H,3-6,8-9H2,1-2H3,(H,13,14)/b10-7+/t11-/m1/s1

AuxInfo 1/1/N:4,5,7,8,9,10,2,11,6,1,12,3,13,14/E:(13,14)/F:4,5,7,8,9,10,2,11,6,1,12,3,14,13/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s7;s8;s9;s10;s5s6s11;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:;-.5,-.866,0;-.5,.866,0;-8.5,-.866,0;-2.5,-1.866,0;-1.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-.366,0;-.25,2.1651,0;

Duplicates ChEBI179204_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179204_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179204_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179204_s0.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	ROYFWQWGQUTENN-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	9
Unbranched_Chain	6
Chiral_Centers	1
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	3.72
logP	3.6238
PSA	37.3
MR	61.0958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.94865
PM7_Total_Energy_ev	-2362.6287
PM7_Electronic_Energy_ev	-14346.16312
PM7_Dipole_Debye	2.47724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	276.38
PM7_COSMO_Volue_cubic_ang	288.13
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	2.810796108128834
OPENEYE_Name	(~{E},5~{R})-5-methylundec-2-enoic acid
SMILES	C(=CCC(C)CCCCCC)C(=O)O
Canonical_SMILES	CCCCCC[C@H](C/C=C/C(=O)O)C
InChI	1/C12H22O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h7,10-11H,3-6,8-9H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H22O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h7,10-11H,3-6,8-9H2,1-2H3,(H,13,14)/b10-7+/t11-/m1/s1
AuxInfo	1/1/N:4,5,7,8,9,10,2,11,6,1,12,3,13,14/E:(13,14)/F:4,5,7,8,9,10,2,11,6,1,12,3,14,13/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s7;s8;s9;s10;s5s6s11;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:;-.5,-.866,0;-.5,.866,0;-8.5,-.866,0;-2.5,-1.866,0;-1.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-.366,0;-.25,2.1651,0;
Duplicates	ChEBI179204_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179204_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179204_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179204_s0.sdf