CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179563_s0 (95534)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey TUIJQPRMECGEKA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 5

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 2.98

logP 3.0676

PSA 37.3

MR 51.9558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.66652

PM7_Total_Energy_ev -2090.44343

PM7_Electronic_Energy_ev -11933.3968

PM7_Dipole_Debye 1.93405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 240.16

PM7_COSMO_Volue_cubic_ang 250.05

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 11.821

PM7_Global_Hardness_ev 5.9105

PM7_Global_Softness_ev 0.1691904238220117

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.477625

PM7_Electrophilicity_ev 2.19213182048896

OPENEYE_Name (7~{R})-7-methylnonanoic acid

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

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

InChI 1/C10H20O2/c1-3-9(2)7-5-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H20O2/c1-3-9(2)7-5-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m1/s1

AuxInfo 1/1/N:2,3,5,7,8,6,9,4,10,1,11,12/E:(11,12)/F:2,3,5,7,8,6,9,4,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s3s5s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;5.5622,-4.366,0;3.3301,-4.2321,0;-.5,-.866,0;4.6962,-3.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;-.933,-.616,0;-.75,-1.299,0;4.9462,-3.433,0;4.4462,-4.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;

Duplicates ChEBI179563_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179563_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179563_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179563_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	TUIJQPRMECGEKA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	5
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	2.98
logP	3.0676
PSA	37.3
MR	51.9558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.66652
PM7_Total_Energy_ev	-2090.44343
PM7_Electronic_Energy_ev	-11933.3968
PM7_Dipole_Debye	1.93405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	240.16
PM7_COSMO_Volue_cubic_ang	250.05
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	11.821
PM7_Global_Hardness_ev	5.9105
PM7_Global_Softness_ev	0.1691904238220117
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.477625
PM7_Electrophilicity_ev	2.19213182048896
OPENEYE_Name	(7~{R})-7-methylnonanoic acid
SMILES	C(=O)(CCCCCC(C)CC)O
Canonical_SMILES	CC[C@H](CCCCCC(=O)O)C
InChI	1/C10H20O2/c1-3-9(2)7-5-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H20O2/c1-3-9(2)7-5-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m1/s1
AuxInfo	1/1/N:2,3,5,7,8,6,9,4,10,1,11,12/E:(11,12)/F:2,3,5,7,8,6,9,4,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s3s5s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;5.5622,-4.366,0;3.3301,-4.2321,0;-.5,-.866,0;4.6962,-3.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;-.933,-.616,0;-.75,-1.299,0;4.9462,-3.433,0;4.4462,-4.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;
Duplicates	ChEBI179563_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179563_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179563_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179563_s0.sdf