CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189998_s0 (104106)

Formula C₁₇H₃₄O₃

MW 286.45

InChIKey UGNYDWLENCPIBP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 4.9132

PSA 57.53

MR 86.7666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.89348

PM7_Total_Energy_ev -3435.47538

PM7_Electronic_Energy_ev -23489.26357

PM7_Dipole_Debye 2.8065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.454

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 396.9

PM7_COSMO_Volue_cubic_ang 413.74

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 10.454

PM7_Energy_Gap_ev 11.268

PM7_Global_Hardness_ev 5.634

PM7_Global_Softness_ev 0.17749378771742988

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.4085

PM7_Electrophilicity_ev 2.061803336883209

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

SMILES C(=O)(CCCCCCCCCCC(CCCCC)O)O

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

InChI 1/C17H34O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H34O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/t16-/m1/s1

AuxInfo 1/1/N:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,1,20,18,19/E:(19,20)/F:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,1,20,19,18/rA:54cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s6;s12;s13;s14;s15s16;d1;s1;s17;s2;s2;s2;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;s20;/rC:;-8,-13.8564,0;-.5,-.866,0;-7.5,-12.9904,0;-1,-1.7321,0;-7,-12.1244,0;-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;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-4.634,-10.0263,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;-.933,-.616,0;-.067,-1.116,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-.25,1.299,0;-4.634,-10.5263,0;

Duplicates ChEBI189998_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189998_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189998_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189998_s0.sdf

Formula	C₁₇H₃₄O₃
MW	286.45
InChIKey	UGNYDWLENCPIBP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	4.9132
PSA	57.53
MR	86.7666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.89348
PM7_Total_Energy_ev	-3435.47538
PM7_Electronic_Energy_ev	-23489.26357
PM7_Dipole_Debye	2.8065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.454
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	396.9
PM7_COSMO_Volue_cubic_ang	413.74
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	10.454
PM7_Energy_Gap_ev	11.268
PM7_Global_Hardness_ev	5.634
PM7_Global_Softness_ev	0.17749378771742988
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.4085
PM7_Electrophilicity_ev	2.061803336883209
OPENEYE_Name	(12~{R})-12-hydroxyheptadecanoic acid
SMILES	C(=O)(CCCCCCCCCCC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@H](CCCCCCCCCCC(=O)O)O
InChI	1/C17H34O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H34O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/t16-/m1/s1
AuxInfo	1/1/N:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,1,20,18,19/E:(19,20)/F:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,1,20,19,18/rA:54cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s6;s12;s13;s14;s15s16;d1;s1;s17;s2;s2;s2;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;s20;/rC:;-8,-13.8564,0;-.5,-.866,0;-7.5,-12.9904,0;-1,-1.7321,0;-7,-12.1244,0;-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;-6.5,-11.2583,0;-4.5,-7.7942,0;-6,-10.3923,0;-5,-8.6603,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-4.634,-10.0263,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;-.933,-.616,0;-.067,-1.116,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-.25,1.299,0;-4.634,-10.5263,0;
Duplicates	ChEBI189998_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189998_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189998_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189998_s0.sdf