CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186713_s0 (101211)

Formula C₁₈H₃₆O₄

MW 316.48

InChIKey PEUSBAXOWSDDBR-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 10

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 4.68

logP 4.2741

PSA 77.76

MR 92.7354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.67082

PM7_Total_Energy_ev -3880.73431

PM7_Electronic_Energy_ev -27260.24005

PM7_Dipole_Debye 3.06909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.3

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 423.35

PM7_COSMO_Volue_cubic_ang 447.51

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 10.3

PM7_Energy_Gap_ev 11.112

PM7_Global_Hardness_ev 5.556

PM7_Global_Softness_ev 0.17998560115190784

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.389

PM7_Electrophilicity_ev 2.025336213102952

OPENEYE_Name (12~{S},13~{S})-12,13-dihydroxyoctadecanoic acid

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

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

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

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

AuxInfo 1/1/N:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,18,1,21,22,19,20/E:(21,22)/F:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,18,1,21,22,20,19/rA:58cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s6;s12;s13;s14;s15;s16s17;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;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-7,-12.1244,0;-4.5,-7.7942,0;-6.5,-11.2583,0;-5,-8.6603,0;-6,-10.3923,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-5.134,-10.8923,0;-6.366,-9.0263,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1555,0;-.933,-.616,0;-.067,-1.116,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-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;-6.567,-12.3744,0;-7.433,-11.8744,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-.25,1.299,0;-5.134,-11.3923,0;-6.366,-8.5263,0;

Duplicates ChEBI186713_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186713_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186713_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186713_s0.sdf

Formula	C₁₈H₃₆O₄
MW	316.48
InChIKey	PEUSBAXOWSDDBR-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	10
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	4.68
logP	4.2741
PSA	77.76
MR	92.7354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.67082
PM7_Total_Energy_ev	-3880.73431
PM7_Electronic_Energy_ev	-27260.24005
PM7_Dipole_Debye	3.06909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.3
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	423.35
PM7_COSMO_Volue_cubic_ang	447.51
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	10.3
PM7_Energy_Gap_ev	11.112
PM7_Global_Hardness_ev	5.556
PM7_Global_Softness_ev	0.17998560115190784
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.389
PM7_Electrophilicity_ev	2.025336213102952
OPENEYE_Name	(12~{S},13~{S})-12,13-dihydroxyoctadecanoic acid
SMILES	C(=O)(CCCCCCCCCCC(C(CCCCC)O)O)O
Canonical_SMILES	CCCCC[C@@H]([C@H](CCCCCCCCCCC(=O)O)O)O
InChI	1/C18H36O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H36O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1
AuxInfo	1/1/N:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,18,1,21,22,19,20/E:(21,22)/F:2,4,6,10,9,11,8,12,7,13,14,5,15,16,3,17,18,1,21,22,20,19/rA:58cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s6;s12;s13;s14;s15;s16s17;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;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-7,-12.1244,0;-4.5,-7.7942,0;-6.5,-11.2583,0;-5,-8.6603,0;-6,-10.3923,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-5.134,-10.8923,0;-6.366,-9.0263,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1555,0;-.933,-.616,0;-.067,-1.116,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-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;-6.567,-12.3744,0;-7.433,-11.8744,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-.25,1.299,0;-5.134,-11.3923,0;-6.366,-8.5263,0;
Duplicates	ChEBI186713_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186713_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186713_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186713_s0.sdf