CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187765_s0 (102167)

Formula C₁₈H₃₄O₆

MW 346.46

InChIKey NQBSWIGTUPEPIH-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 21

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.3388

PSA 115.06

MR 94.5072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.6675

PM7_Total_Energy_ev -4444.49127

PM7_Electronic_Energy_ev -34999.25482

PM7_Dipole_Debye 4.07271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.441

PM7_LUMO_Energy_ev 0.648

PM7_COSMO_Area_square_ang 393.37

PM7_COSMO_Volue_cubic_ang 476.79

PM7_Electron_Affinity_ev -0.648

PM7_Ionization_Energy_ev 10.441

PM7_Energy_Gap_ev 11.089

PM7_Global_Hardness_ev 5.5445

PM7_Global_Softness_ev 0.18035891423933628

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.386125

PM7_Electrophilicity_ev 2.162116714762377

OPENEYE_Name (9~{R},10~{S})-9,10-dihydroxyoctadecanedioic acid

SMILES C(=O)(CCCCCCCC(C(CCCCCCCC(=O)O)O)O)O

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

InChI 1/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/t15-,16+

AuxInfo 1/1/N:9,10,11,12,7,8,13,14,5,6,15,16,3,4,17,18,1,2,23,24,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/gE:(1,2)/F:9,10,11,12,7,8,13,14,5,6,15,16,3,4,17,18,1,2,23,24,21,19,22,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:58cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;d2;s1;s2;s17;s18;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;s21;s22;s23;s24;/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;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-9.5,-14.7224,0;-.5,.866,0;-8,-15.5885,0;-3.134,-7.4282,0;-5.366,-7.2942,0;-.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;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-.25,1.299,0;-8.25,-16.0215,0;-2.701,-7.1782,0;-5.799,-7.5442,0;

Duplicates ChEBI187765_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187765_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187765_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187765_s0.sdf

Formula	C₁₈H₃₄O₆
MW	346.46
InChIKey	NQBSWIGTUPEPIH-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	21
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.3388
PSA	115.06
MR	94.5072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.6675
PM7_Total_Energy_ev	-4444.49127
PM7_Electronic_Energy_ev	-34999.25482
PM7_Dipole_Debye	4.07271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.441
PM7_LUMO_Energy_ev	0.648
PM7_COSMO_Area_square_ang	393.37
PM7_COSMO_Volue_cubic_ang	476.79
PM7_Electron_Affinity_ev	-0.648
PM7_Ionization_Energy_ev	10.441
PM7_Energy_Gap_ev	11.089
PM7_Global_Hardness_ev	5.5445
PM7_Global_Softness_ev	0.18035891423933628
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.386125
PM7_Electrophilicity_ev	2.162116714762377
OPENEYE_Name	(9~{R},10~{S})-9,10-dihydroxyoctadecanedioic acid
SMILES	C(=O)(CCCCCCCC(C(CCCCCCCC(=O)O)O)O)O
Canonical_SMILES	O[C@H]([C@@H](CCCCCCCC(=O)O)O)CCCCCCCC(=O)O
InChI	1/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/t15-,16+
AuxInfo	1/1/N:9,10,11,12,7,8,13,14,5,6,15,16,3,4,17,18,1,2,23,24,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/gE:(1,2)/F:9,10,11,12,7,8,13,14,5,6,15,16,3,4,17,18,1,2,23,24,21,19,22,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:58cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;d2;s1;s2;s17;s18;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;s21;s22;s23;s24;/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;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-9.5,-14.7224,0;-.5,.866,0;-8,-15.5885,0;-3.134,-7.4282,0;-5.366,-7.2942,0;-.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;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-.25,1.299,0;-8.25,-16.0215,0;-2.701,-7.1782,0;-5.799,-7.5442,0;
Duplicates	ChEBI187765_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187765_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187765_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187765_s0.sdf