CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180247_s0 (96136)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey VKYRDDIUSBRMFK-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 6

Unbranched_Chain 4

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 1.78

logP 2.8436

PSA 37.3

MR 51.4818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.7341

PM7_Total_Energy_ev -2062.96669

PM7_Electronic_Energy_ev -11597.38593

PM7_Dipole_Debye 2.27386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 236.56

PM7_COSMO_Volue_cubic_ang 243.85

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 10.215

PM7_Global_Hardness_ev 5.1075

PM7_Global_Softness_ev 0.19579050416054822

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.276875

PM7_Electrophilicity_ev 1.7454240088105726

OPENEYE_Name (2~{R})-2,7-dimethyloct-6-enoic acid

SMILES C(=C(C)C)CCCC(C(=O)O)C

Canonical_SMILES CC(=CCCC[C@H](C(=O)O)C)C

InChI 1/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)/t9-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,1,9,2,10,3,11,12/E:(1,2)(11,12)/F:4,5,6,7,8,1,9,2,10,3,12,11/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;;s1;s7;s8;s3s6s9;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-.5,-.866,0;-1.134,3.9641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-1.134,4.9641,0;-.2679,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;.1651,3.7141,0;

Duplicates ChEBI180247_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180247_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180247_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180247_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	VKYRDDIUSBRMFK-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	6
Unbranched_Chain	4
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	1.78
logP	2.8436
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.7341
PM7_Total_Energy_ev	-2062.96669
PM7_Electronic_Energy_ev	-11597.38593
PM7_Dipole_Debye	2.27386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	236.56
PM7_COSMO_Volue_cubic_ang	243.85
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	10.215
PM7_Global_Hardness_ev	5.1075
PM7_Global_Softness_ev	0.19579050416054822
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.276875
PM7_Electrophilicity_ev	1.7454240088105726
OPENEYE_Name	(2~{R})-2,7-dimethyloct-6-enoic acid
SMILES	C(=C(C)C)CCCC(C(=O)O)C
Canonical_SMILES	CC(=CCCC[C@H](C(=O)O)C)C
InChI	1/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)/t9-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,1,9,2,10,3,11,12/E:(1,2)(11,12)/F:4,5,6,7,8,1,9,2,10,3,12,11/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;;s1;s7;s8;s3s6s9;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-.5,-.866,0;-1.134,3.9641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-1.134,4.9641,0;-.2679,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;.1651,3.7141,0;
Duplicates	ChEBI180247_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180247_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180247_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180247_s0.sdf