CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180248 (96137)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey UOOWECZOWUNYLA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 6

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 2.54

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.8595

PM7_Total_Energy_ev -2062.94272

PM7_Electronic_Energy_ev -11274.43325

PM7_Dipole_Debye 2.82575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.361

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 239.5

PM7_COSMO_Volue_cubic_ang 240.35

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 10.361

PM7_Energy_Gap_ev 10.259

PM7_Global_Hardness_ev 5.1295

PM7_Global_Softness_ev 0.19495077492933036

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.282375

PM7_Electrophilicity_ev 2.667764133931182

OPENEYE_Name (~{E})-3-methylnon-2-enoic acid

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

Canonical_SMILES CCCCCC/C(=C/C(=O)O)/C

InChI 1/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+

AuxInfo 1/1/N:5,4,7,9,10,8,6,1,2,3,11,12/E:(11,12)/F:5,4,7,9,10,8,6,1,2,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s2;s5;s6;s7;s8s9;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.5,-.866,0;-1.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-.25,2.1651,0;

Duplicates ChEBI180248

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180248.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	UOOWECZOWUNYLA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	6
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	2.54
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.8595
PM7_Total_Energy_ev	-2062.94272
PM7_Electronic_Energy_ev	-11274.43325
PM7_Dipole_Debye	2.82575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.361
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	239.5
PM7_COSMO_Volue_cubic_ang	240.35
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	10.361
PM7_Energy_Gap_ev	10.259
PM7_Global_Hardness_ev	5.1295
PM7_Global_Softness_ev	0.19495077492933036
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.282375
PM7_Electrophilicity_ev	2.667764133931182
OPENEYE_Name	(~{E})-3-methylnon-2-enoic acid
SMILES	C(=C(C)CCCCCC)C(=O)O
Canonical_SMILES	CCCCCC/C(=C/C(=O)O)/C
InChI	1/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+
AuxInfo	1/1/N:5,4,7,9,10,8,6,1,2,3,11,12/E:(11,12)/F:5,4,7,9,10,8,6,1,2,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s2;s5;s6;s7;s8s9;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.5,-.866,0;-1.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-.25,2.1651,0;
Duplicates	ChEBI180248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180248.sdf