CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179975_s0 (95893)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey LAAIFKSODDOQCB-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 6.44

logP 5.7983

PSA 37.3

MR 85.6048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.163

PM7_Total_Energy_ev -3140.19997

PM7_Electronic_Energy_ev -21698.87637

PM7_Dipole_Debye 1.88171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 384.41

PM7_COSMO_Volue_cubic_ang 401.68

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 11.664

PM7_Global_Hardness_ev 5.832

PM7_Global_Softness_ev 0.17146776406035666

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.458

PM7_Electrophilicity_ev 2.1665576989026065

OPENEYE_Name (8~{R})-8-methylhexadecanoic acid

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

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

InChI 1/C17H34O2/c1-3-4-5-6-7-10-13-16(2)14-11-8-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H34O2/c1-3-4-5-6-7-10-13-16(2)14-11-8-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1

AuxInfo 1/1/N:2,3,5,7,9,11,12,10,8,14,13,6,16,15,4,17,1,18,19/E:(18,19)/F:2,3,5,7,9,11,12,10,8,14,13,6,16,15,4,17,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;s14;s3s15s16;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;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-10.4282,-2.0622,0;-2.634,-6.5622,0;-.5,-.866,0;-9.5622,-2.5622,0;-1,-1.7321,0;-8.6962,-3.0622,0;-1.5,-2.5981,0;-7.8301,-3.5622,0;-2,-3.4641,0;-6.9641,-4.0622,0;-6.0981,-4.5622,0;-2.5,-4.3301,0;-5.2321,-5.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-10.6782,-2.4952,0;-10.1782,-1.6292,0;-10.8612,-1.8122,0;-2.384,-6.1292,0;-2.884,-6.9952,0;-2.201,-6.8122,0;-.067,-1.116,0;-.933,-.616,0;-9.3122,-2.1292,0;-9.8122,-2.9952,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.4462,-2.6292,0;-8.9462,-3.4952,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.5801,-3.1292,0;-8.0801,-3.9952,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.7141,-3.6292,0;-7.2141,-4.4952,0;-5.8481,-4.1292,0;-6.3481,-4.9952,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.9821,-4.6292,0;-5.4821,-5.4952,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.116,-5.1292,0;-4.616,-5.9952,0;-3.75,-6.4952,0;-.25,1.299,0;

Duplicates ChEBI179975_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179975_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179975_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179975_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	LAAIFKSODDOQCB-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	6.44
logP	5.7983
PSA	37.3
MR	85.6048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.163
PM7_Total_Energy_ev	-3140.19997
PM7_Electronic_Energy_ev	-21698.87637
PM7_Dipole_Debye	1.88171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	384.41
PM7_COSMO_Volue_cubic_ang	401.68
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	11.664
PM7_Global_Hardness_ev	5.832
PM7_Global_Softness_ev	0.17146776406035666
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.458
PM7_Electrophilicity_ev	2.1665576989026065
OPENEYE_Name	(8~{R})-8-methylhexadecanoic acid
SMILES	C(=O)(CCCCCCC(C)CCCCCCCC)O
Canonical_SMILES	CCCCCCCC[C@H](CCCCCCC(=O)O)C
InChI	1/C17H34O2/c1-3-4-5-6-7-10-13-16(2)14-11-8-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H34O2/c1-3-4-5-6-7-10-13-16(2)14-11-8-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,11,12,10,8,14,13,6,16,15,4,17,1,18,19/E:(18,19)/F:2,3,5,7,9,11,12,10,8,14,13,6,16,15,4,17,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;s14;s3s15s16;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;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-10.4282,-2.0622,0;-2.634,-6.5622,0;-.5,-.866,0;-9.5622,-2.5622,0;-1,-1.7321,0;-8.6962,-3.0622,0;-1.5,-2.5981,0;-7.8301,-3.5622,0;-2,-3.4641,0;-6.9641,-4.0622,0;-6.0981,-4.5622,0;-2.5,-4.3301,0;-5.2321,-5.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-10.6782,-2.4952,0;-10.1782,-1.6292,0;-10.8612,-1.8122,0;-2.384,-6.1292,0;-2.884,-6.9952,0;-2.201,-6.8122,0;-.067,-1.116,0;-.933,-.616,0;-9.3122,-2.1292,0;-9.8122,-2.9952,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.4462,-2.6292,0;-8.9462,-3.4952,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.5801,-3.1292,0;-8.0801,-3.9952,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.7141,-3.6292,0;-7.2141,-4.4952,0;-5.8481,-4.1292,0;-6.3481,-4.9952,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.9821,-4.6292,0;-5.4821,-5.4952,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.116,-5.1292,0;-4.616,-5.9952,0;-3.75,-6.4952,0;-.25,1.299,0;
Duplicates	ChEBI179975_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179975_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179975_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179975_s0.sdf