CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179755_s0 (95698)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey OABYOCLFOSWJJT-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

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 3.97

logP 3.8478

PSA 37.3

MR 61.5698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.11923

PM7_Total_Energy_ev -2390.37808

PM7_Electronic_Energy_ev -14886.54918

PM7_Dipole_Debye 1.96106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.066

PM7_LUMO_Energy_ev 0.854

PM7_COSMO_Area_square_ang 280.98

PM7_COSMO_Volue_cubic_ang 293.36

PM7_Electron_Affinity_ev -0.854

PM7_Ionization_Energy_ev 11.066

PM7_Energy_Gap_ev 11.92

PM7_Global_Hardness_ev 5.96

PM7_Global_Softness_ev 0.16778523489932887

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.49

PM7_Electrophilicity_ev 2.1871842281879195

OPENEYE_Name (4~{R})-4-methylundecanoic acid

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

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

InChI 1/C12H24O2/c1-3-4-5-6-7-8-11(2)9-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H24O2/c1-3-4-5-6-7-8-11(2)9-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1

AuxInfo 1/1/N:2,3,5,7,8,9,10,11,6,4,12,1,13,14/E:(13,14)/F:2,3,5,7,8,9,10,11,6,4,12,1,14,13/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s3s6s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:;-5,-8.6603,0;-2.366,-2.0981,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI179755_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179755_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179755_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179755_s0.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	OABYOCLFOSWJJT-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
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	3.97
logP	3.8478
PSA	37.3
MR	61.5698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.11923
PM7_Total_Energy_ev	-2390.37808
PM7_Electronic_Energy_ev	-14886.54918
PM7_Dipole_Debye	1.96106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.066
PM7_LUMO_Energy_ev	0.854
PM7_COSMO_Area_square_ang	280.98
PM7_COSMO_Volue_cubic_ang	293.36
PM7_Electron_Affinity_ev	-0.854
PM7_Ionization_Energy_ev	11.066
PM7_Energy_Gap_ev	11.92
PM7_Global_Hardness_ev	5.96
PM7_Global_Softness_ev	0.16778523489932887
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.49
PM7_Electrophilicity_ev	2.1871842281879195
OPENEYE_Name	(4~{R})-4-methylundecanoic acid
SMILES	C(=O)(CCC(C)CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@H](CCC(=O)O)C
InChI	1/C12H24O2/c1-3-4-5-6-7-8-11(2)9-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H24O2/c1-3-4-5-6-7-8-11(2)9-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1
AuxInfo	1/1/N:2,3,5,7,8,9,10,11,6,4,12,1,13,14/E:(13,14)/F:2,3,5,7,8,9,10,11,6,4,12,1,14,13/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s3s6s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:;-5,-8.6603,0;-2.366,-2.0981,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI179755_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179755_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179755_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179755_s0.sdf