CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179555_s0 (95528)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey KUSYIGBGHPOWEL-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 7

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 3.15

logP 3.0676

PSA 37.3

MR 51.9558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.85177

PM7_Total_Energy_ev -2090.50615

PM7_Electronic_Energy_ev -11884.47315

PM7_Dipole_Debye 1.82057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 245.39

PM7_COSMO_Volue_cubic_ang 248.2

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 11.775

PM7_Global_Hardness_ev 5.8875

PM7_Global_Softness_ev 0.16985138004246284

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.471875

PM7_Electrophilicity_ev 2.1457071974522295

OPENEYE_Name (2~{R})-2-methylnonanoic acid

SMILES C(=O)(C(C)CCCCCCC)O

Canonical_SMILES CCCCCCC[C@H](C(=O)O)C

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

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

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,1,11,12/E:(11,12)/F:2,3,4,5,6,7,8,9,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s1s3s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-6.5622,2.634,0;.366,-1.366,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-6.8122,2.201,0;-6.3122,3.067,0;-6.9952,2.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI179555_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179555_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179555_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179555_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	KUSYIGBGHPOWEL-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	7
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	3.15
logP	3.0676
PSA	37.3
MR	51.9558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.85177
PM7_Total_Energy_ev	-2090.50615
PM7_Electronic_Energy_ev	-11884.47315
PM7_Dipole_Debye	1.82057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	245.39
PM7_COSMO_Volue_cubic_ang	248.2
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	11.775
PM7_Global_Hardness_ev	5.8875
PM7_Global_Softness_ev	0.16985138004246284
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.471875
PM7_Electrophilicity_ev	2.1457071974522295
OPENEYE_Name	(2~{R})-2-methylnonanoic acid
SMILES	C(=O)(C(C)CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@H](C(=O)O)C
InChI	1/C10H20O2/c1-3-4-5-6-7-8-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H20O2/c1-3-4-5-6-7-8-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,1,11,12/E:(11,12)/F:2,3,4,5,6,7,8,9,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s1s3s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-6.5622,2.634,0;.366,-1.366,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-6.8122,2.201,0;-6.3122,3.067,0;-6.9952,2.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI179555_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179555_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179555_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179555_s0.sdf