CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185269_s0 (99913)

Formula C₁₈H₃₆O₄

MW 316.48

InChIKey CJKWEXKSSFUTCE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 2

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 4.46

logP 4.2741

PSA 77.76

MR 92.7354

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.52158

PM7_Total_Energy_ev -3880.54528

PM7_Electronic_Energy_ev -31655.90276

PM7_Dipole_Debye 3.15439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.368

PM7_LUMO_Energy_ev 0.739

PM7_COSMO_Area_square_ang 372.9

PM7_COSMO_Volue_cubic_ang 461.07

PM7_Electron_Affinity_ev -0.739

PM7_Ionization_Energy_ev 10.368

PM7_Energy_Gap_ev 11.107

PM7_Global_Hardness_ev 5.5535

PM7_Global_Softness_ev 0.18006662465112092

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.388375

PM7_Electrophilicity_ev 2.0869190825605473

OPENEYE_Name (9~{R},12~{S})-9,12-dihydroxyoctadecanoic acid

SMILES C(=O)(CCCCCCCC(CCC(CCCCCC)O)O)O

Canonical_SMILES CCCCCC[C@@H](CC[C@@H](CCCCCCCC(=O)O)O)O

InChI 1/C18H36O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H36O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17+/m0/s1

AuxInfo 1/1/N:2,4,6,8,9,10,7,11,12,5,13,14,3,15,16,17,18,1,21,22,19,20/E:(21,22)/F:2,4,6,8,9,10,7,11,12,5,13,14,3,15,16,17,18,1,21,22,20,19/rA:58cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;;s15;s13s15;s14s16;d1;s1;s17;s18;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;s18;s20;s21;s22;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5,-8.6603,0;-4.5,-7.7942,0;-5.5,-9.5263,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-6.366,-9.0263,0;-3.134,-7.4282,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.067,-9.7763,0;-4.433,-6.6782,0;-.25,1.299,0;-6.799,-9.2763,0;-2.701,-7.1782,0;

Duplicates ChEBI185269_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185269_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185269_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185269_s0.sdf

Formula	C₁₈H₃₆O₄
MW	316.48
InChIKey	CJKWEXKSSFUTCE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	2
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	4.46
logP	4.2741
PSA	77.76
MR	92.7354
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.52158
PM7_Total_Energy_ev	-3880.54528
PM7_Electronic_Energy_ev	-31655.90276
PM7_Dipole_Debye	3.15439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.368
PM7_LUMO_Energy_ev	0.739
PM7_COSMO_Area_square_ang	372.9
PM7_COSMO_Volue_cubic_ang	461.07
PM7_Electron_Affinity_ev	-0.739
PM7_Ionization_Energy_ev	10.368
PM7_Energy_Gap_ev	11.107
PM7_Global_Hardness_ev	5.5535
PM7_Global_Softness_ev	0.18006662465112092
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.388375
PM7_Electrophilicity_ev	2.0869190825605473
OPENEYE_Name	(9~{R},12~{S})-9,12-dihydroxyoctadecanoic acid
SMILES	C(=O)(CCCCCCCC(CCC(CCCCCC)O)O)O
Canonical_SMILES	CCCCCC[C@@H](CC[C@@H](CCCCCCCC(=O)O)O)O
InChI	1/C18H36O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H36O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17+/m0/s1
AuxInfo	1/1/N:2,4,6,8,9,10,7,11,12,5,13,14,3,15,16,17,18,1,21,22,19,20/E:(21,22)/F:2,4,6,8,9,10,7,11,12,5,13,14,3,15,16,17,18,1,21,22,20,19/rA:58cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;;s15;s13s15;s14s16;d1;s1;s17;s18;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;s18;s20;s21;s22;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5,-8.6603,0;-4.5,-7.7942,0;-5.5,-9.5263,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-6.366,-9.0263,0;-3.134,-7.4282,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.067,-9.7763,0;-4.433,-6.6782,0;-.25,1.299,0;-6.799,-9.2763,0;-2.701,-7.1782,0;
Duplicates	ChEBI185269_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185269_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185269_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185269_s0.sdf