CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179384_s0 (95383)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey AFJVNCDRAOOULN-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

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 3.23

logP 3.3136

PSA 37.3

MR 56.7628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.78493

PM7_Total_Energy_ev -2240.33347

PM7_Electronic_Energy_ev -14417.76522

PM7_Dipole_Debye 1.76249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.869

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 240.32

PM7_COSMO_Volue_cubic_ang 274.95

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 10.869

PM7_Energy_Gap_ev 11.754

PM7_Global_Hardness_ev 5.877

PM7_Global_Softness_ev 0.17015484090522376

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.46925

PM7_Electrophilicity_ev 2.120134762633997

OPENEYE_Name (4~{S},6~{R})-4,6-dimethylnonanoic acid

SMILES C(=O)(CCC(C)CC(C)CCC)O

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

InChI 1/C11H22O2/c1-4-5-9(2)8-10(3)6-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H22O2/c1-4-5-9(2)8-10(3)6-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/t9-,10+/m1/s1

AuxInfo 1/1/N:2,4,3,6,8,7,5,9,11,10,1,12,13/E:(12,13)/F:2,4,3,6,8,7,5,9,11,10,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s3s7s9;s4s8s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;/rC:;-6.5622,2.634,0;-2.7321,-.7321,0;-3.4641,2,0;-.5,-.866,0;-5.6962,2.134,0;-1.366,-.366,0;-4.8301,1.634,0;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-6.3122,3.067,0;-6.8122,2.201,0;-6.9952,2.884,0;-3.1651,-.4821,0;-2.299,-.9821,0;-2.9821,-1.1651,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.067,-1.116,0;-.75,-1.299,0;-5.9462,1.701,0;-5.4462,2.567,0;-1.116,.067,0;-1.616,-.799,0;-5.0801,1.201,0;-4.5801,2.067,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-4.2141,.701,0;-.25,1.299,0;

Duplicates ChEBI179384_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179384_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179384_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179384_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	AFJVNCDRAOOULN-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
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	3.23
logP	3.3136
PSA	37.3
MR	56.7628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.78493
PM7_Total_Energy_ev	-2240.33347
PM7_Electronic_Energy_ev	-14417.76522
PM7_Dipole_Debye	1.76249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.869
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	240.32
PM7_COSMO_Volue_cubic_ang	274.95
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	10.869
PM7_Energy_Gap_ev	11.754
PM7_Global_Hardness_ev	5.877
PM7_Global_Softness_ev	0.17015484090522376
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.46925
PM7_Electrophilicity_ev	2.120134762633997
OPENEYE_Name	(4~{S},6~{R})-4,6-dimethylnonanoic acid
SMILES	C(=O)(CCC(C)CC(C)CCC)O
Canonical_SMILES	CCC[C@H](C[C@H](CCC(=O)O)C)C
InChI	1/C11H22O2/c1-4-5-9(2)8-10(3)6-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-4-5-9(2)8-10(3)6-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/t9-,10+/m1/s1
AuxInfo	1/1/N:2,4,3,6,8,7,5,9,11,10,1,12,13/E:(12,13)/F:2,4,3,6,8,7,5,9,11,10,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s3s7s9;s4s8s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;/rC:;-6.5622,2.634,0;-2.7321,-.7321,0;-3.4641,2,0;-.5,-.866,0;-5.6962,2.134,0;-1.366,-.366,0;-4.8301,1.634,0;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-6.3122,3.067,0;-6.8122,2.201,0;-6.9952,2.884,0;-3.1651,-.4821,0;-2.299,-.9821,0;-2.9821,-1.1651,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.067,-1.116,0;-.75,-1.299,0;-5.9462,1.701,0;-5.4462,2.567,0;-1.116,.067,0;-1.616,-.799,0;-5.0801,1.201,0;-4.5801,2.067,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-4.2141,.701,0;-.25,1.299,0;
Duplicates	ChEBI179384_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179384_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179384_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179384_s0.sdf