CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179977_s0 (95895)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey JKCYVUZEGXBWNK-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 10

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 -172.77043

PM7_Total_Energy_ev -3140.16497

PM7_Electronic_Energy_ev -22086.65017

PM7_Dipole_Debye 1.90897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.816

PM7_LUMO_Energy_ev 0.807

PM7_COSMO_Area_square_ang 381.3

PM7_COSMO_Volue_cubic_ang 404.24

PM7_Electron_Affinity_ev -0.807

PM7_Ionization_Energy_ev 10.816

PM7_Energy_Gap_ev 11.623

PM7_Global_Hardness_ev 5.8115

PM7_Global_Softness_ev 0.1720726146433795

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.452875

PM7_Electrophilicity_ev 2.154781059106943

OPENEYE_Name (12~{R})-12-methylhexadecanoic acid

SMILES C(=O)(CCCCCCCCCCC(C)CCCC)O

Canonical_SMILES CCCC[C@H](CCCCCCCCCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,5,7,11,10,12,9,13,8,14,6,15,16,4,17,1,18,19/E:(18,19)/F:2,3,5,7,11,10,12,9,13,8,14,6,15,16,4,17,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s7;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:;-7.5,-12.9904,0;-4.634,-10.0263,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-4.384,-9.5933,0;-4.884,-10.4593,0;-4.201,-10.2763,0;-.067,-1.116,0;-.933,-.616,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.933,-9.2763,0;-.25,1.299,0;

Duplicates ChEBI179977_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179977_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179977_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179977_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	JKCYVUZEGXBWNK-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	10
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	-172.77043
PM7_Total_Energy_ev	-3140.16497
PM7_Electronic_Energy_ev	-22086.65017
PM7_Dipole_Debye	1.90897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.816
PM7_LUMO_Energy_ev	0.807
PM7_COSMO_Area_square_ang	381.3
PM7_COSMO_Volue_cubic_ang	404.24
PM7_Electron_Affinity_ev	-0.807
PM7_Ionization_Energy_ev	10.816
PM7_Energy_Gap_ev	11.623
PM7_Global_Hardness_ev	5.8115
PM7_Global_Softness_ev	0.1720726146433795
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.452875
PM7_Electrophilicity_ev	2.154781059106943
OPENEYE_Name	(12~{R})-12-methylhexadecanoic acid
SMILES	C(=O)(CCCCCCCCCCC(C)CCCC)O
Canonical_SMILES	CCCC[C@H](CCCCCCCCCCC(=O)O)C
InChI	1/C17H34O2/c1-3-4-13-16(2)14-11-9-7-5-6-8-10-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H34O2/c1-3-4-13-16(2)14-11-9-7-5-6-8-10-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1
AuxInfo	1/1/N:2,3,5,7,11,10,12,9,13,8,14,6,15,16,4,17,1,18,19/E:(18,19)/F:2,3,5,7,11,10,12,9,13,8,14,6,15,16,4,17,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s7;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:;-7.5,-12.9904,0;-4.634,-10.0263,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-4.384,-9.5933,0;-4.884,-10.4593,0;-4.201,-10.2763,0;-.067,-1.116,0;-.933,-.616,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.933,-9.2763,0;-.25,1.299,0;
Duplicates	ChEBI179977_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179977_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179977_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179977_s0.sdf