CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI692_s0 (162)

Formula C₁₆H₃₂O₄

MW 288.43

InChIKey VJZBXAQGWLMYMS-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.4955

PSA 77.76

MR 83.1214

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.96234

PM7_Total_Energy_ev -3580.72109

PM7_Electronic_Energy_ev -23529.05611

PM7_Dipole_Debye 1.6397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.506

PM7_LUMO_Energy_ev 0.784

PM7_COSMO_Area_square_ang 388.99

PM7_COSMO_Volue_cubic_ang 404.4

PM7_Electron_Affinity_ev -0.784

PM7_Ionization_Energy_ev 10.506

PM7_Energy_Gap_ev 11.29

PM7_Global_Hardness_ev 5.645

PM7_Global_Softness_ev 0.1771479185119575

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.41125

PM7_Electrophilicity_ev 2.092942515500443

OPENEYE_Name (10~{S})-10,16-dihydroxyhexadecanoic acid

SMILES C(=O)(CCCCCCCCC(CCCCCCO)O)O

Canonical_SMILES OCCCCCC[C@H](CCCCCCCCC(=O)O)O

InChI 1/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1

AuxInfo 1/1/N:6,5,7,4,8,9,10,11,3,12,13,14,2,15,16,1,19,20,17,18/E:(19,20)/F:6,5,7,4,8,9,10,11,3,12,13,14,2,15,16,1,19,20,18,17/rA:52cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s8;s7;s8;s9;s10;s11;s12;s13s14;d1;s1;s15;s16;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;s18;s19;s20;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-6,-10.3923,0;-6.5,-11.2583,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-7,-12.1244,0;-4,-6.9282,0;-5,-8.6603,0;-7.5,-12.9904,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-8,-13.8564,0;-3.634,-8.2942,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-4.933,-7.5442,0;-.25,1.299,0;-7.75,-14.2894,0;-3.201,-8.0442,0;

Duplicates ChEBI692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI692_s0.sdf

Formula	C₁₆H₃₂O₄
MW	288.43
InChIKey	VJZBXAQGWLMYMS-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.4955
PSA	77.76
MR	83.1214
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.96234
PM7_Total_Energy_ev	-3580.72109
PM7_Electronic_Energy_ev	-23529.05611
PM7_Dipole_Debye	1.6397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.506
PM7_LUMO_Energy_ev	0.784
PM7_COSMO_Area_square_ang	388.99
PM7_COSMO_Volue_cubic_ang	404.4
PM7_Electron_Affinity_ev	-0.784
PM7_Ionization_Energy_ev	10.506
PM7_Energy_Gap_ev	11.29
PM7_Global_Hardness_ev	5.645
PM7_Global_Softness_ev	0.1771479185119575
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.41125
PM7_Electrophilicity_ev	2.092942515500443
OPENEYE_Name	(10~{S})-10,16-dihydroxyhexadecanoic acid
SMILES	C(=O)(CCCCCCCCC(CCCCCCO)O)O
Canonical_SMILES	OCCCCCC[C@H](CCCCCCCCC(=O)O)O
InChI	1/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1
AuxInfo	1/1/N:6,5,7,4,8,9,10,11,3,12,13,14,2,15,16,1,19,20,17,18/E:(19,20)/F:6,5,7,4,8,9,10,11,3,12,13,14,2,15,16,1,19,20,18,17/rA:52cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s8;s7;s8;s9;s10;s11;s12;s13s14;d1;s1;s15;s16;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;s18;s19;s20;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-6,-10.3923,0;-6.5,-11.2583,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-7,-12.1244,0;-4,-6.9282,0;-5,-8.6603,0;-7.5,-12.9904,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-8,-13.8564,0;-3.634,-8.2942,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-4.933,-7.5442,0;-.25,1.299,0;-7.75,-14.2894,0;-3.201,-8.0442,0;
Duplicates	ChEBI692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI692_s0.sdf