CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184601_s0 (99299)

Formula C₁₈H₃₆O₈

MW 380.48

InChIKey HCPSZQRUACPWRI-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 23

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 8

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.38

logP 0.1573

PSA 158.68

MR 97.3826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.45554

PM7_Total_Energy_ev -5061.58272

PM7_Electronic_Energy_ev -43902.52687

PM7_Dipole_Debye 2.3649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev 0.597

PM7_COSMO_Area_square_ang 388.22

PM7_COSMO_Volue_cubic_ang 485.3

PM7_Electron_Affinity_ev -0.597

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 10.887

PM7_Global_Hardness_ev 5.4435

PM7_Global_Softness_ev 0.1837053366400294

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.360875

PM7_Electrophilicity_ev 2.157487117663268

OPENEYE_Name (9~{S},10~{R},12~{S},13~{S},15~{R},16~{S})-9,10,12,13,15,16-hexahydroxyoctadecanoic acid

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

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

InChI 1/C18H36O8/c1-2-12(19)14(21)10-16(23)17(24)11-15(22)13(20)8-6-4-3-5-7-9-18(25)26/h12-17,19-24H,2-11H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H36O8/c1-2-12(19)14(21)10-16(23)17(24)11-15(22)13(20)8-6-4-3-5-7-9-18(25)26/h12-17,19-24H,2-11H2,1H3,(H,25,26)/t12-,13-,14+,15+,16-,17-/m0/s1

AuxInfo 1/1/N:2,4,7,8,6,9,5,10,3,11,12,13,14,15,16,17,18,1,21,22,23,24,25,26,19,20/E:(25,26)/F:2,4,7,8,6,9,5,10,3,11,12,13,14,15,16,17,18,1,21,22,23,24,25,26,20,19/rA:62cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s8;s9;;;s4;s10;s11s13;s12s14;s11;s12s17;d1;s1;s13;s14;s15;s16;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;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-6.5,-11.2583,0;-5,-8.6603,0;-7.5,-12.9904,0;-4,-6.9282,0;-7,-12.1244,0;-4.5,-7.7942,0;-6,-10.3923,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-8.366,-12.4904,0;-3.134,-7.4282,0;-6.134,-12.6244,0;-5.366,-7.2942,0;-6.866,-9.8923,0;-4.634,-10.0263,0;-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;-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;-3.067,-6.3122,0;-3.933,-5.8122,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.067,-13.2404,0;-4.433,-6.6782,0;-7.433,-11.8744,0;-4.067,-8.0442,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-.25,1.299,0;-8.799,-12.7404,0;-2.701,-7.1782,0;-5.701,-12.3744,0;-5.799,-7.5442,0;-7.299,-10.1423,0;-4.201,-9.7763,0;

Duplicates ChEBI184601_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184601_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184601_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184601_s0.sdf

Formula	C₁₈H₃₆O₈
MW	380.48
InChIKey	HCPSZQRUACPWRI-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	23
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	8
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.38
logP	0.1573
PSA	158.68
MR	97.3826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.45554
PM7_Total_Energy_ev	-5061.58272
PM7_Electronic_Energy_ev	-43902.52687
PM7_Dipole_Debye	2.3649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	0.597
PM7_COSMO_Area_square_ang	388.22
PM7_COSMO_Volue_cubic_ang	485.3
PM7_Electron_Affinity_ev	-0.597
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	10.887
PM7_Global_Hardness_ev	5.4435
PM7_Global_Softness_ev	0.1837053366400294
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.360875
PM7_Electrophilicity_ev	2.157487117663268
OPENEYE_Name	(9~{S},10~{R},12~{S},13~{S},15~{R},16~{S})-9,10,12,13,15,16-hexahydroxyoctadecanoic acid
SMILES	C(=O)(CCCCCCCC(C(CC(C(CC(C(CC)O)O)O)O)O)O)O
Canonical_SMILES	CC[C@@H]([C@@H](C[C@@H]([C@H](C[C@H]([C@H](CCCCCCCC(=O)O)O)O)O)O)O)O
InChI	1/C18H36O8/c1-2-12(19)14(21)10-16(23)17(24)11-15(22)13(20)8-6-4-3-5-7-9-18(25)26/h12-17,19-24H,2-11H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H36O8/c1-2-12(19)14(21)10-16(23)17(24)11-15(22)13(20)8-6-4-3-5-7-9-18(25)26/h12-17,19-24H,2-11H2,1H3,(H,25,26)/t12-,13-,14+,15+,16-,17-/m0/s1
AuxInfo	1/1/N:2,4,7,8,6,9,5,10,3,11,12,13,14,15,16,17,18,1,21,22,23,24,25,26,19,20/E:(25,26)/F:2,4,7,8,6,9,5,10,3,11,12,13,14,15,16,17,18,1,21,22,23,24,25,26,20,19/rA:62cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s8;s9;;;s4;s10;s11s13;s12s14;s11;s12s17;d1;s1;s13;s14;s15;s16;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;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-6.5,-11.2583,0;-5,-8.6603,0;-7.5,-12.9904,0;-4,-6.9282,0;-7,-12.1244,0;-4.5,-7.7942,0;-6,-10.3923,0;-5.5,-9.5263,0;1,0,0;-.5,.866,0;-8.366,-12.4904,0;-3.134,-7.4282,0;-6.134,-12.6244,0;-5.366,-7.2942,0;-6.866,-9.8923,0;-4.634,-10.0263,0;-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;-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;-3.067,-6.3122,0;-3.933,-5.8122,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.067,-13.2404,0;-4.433,-6.6782,0;-7.433,-11.8744,0;-4.067,-8.0442,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-.25,1.299,0;-8.799,-12.7404,0;-2.701,-7.1782,0;-5.701,-12.3744,0;-5.799,-7.5442,0;-7.299,-10.1423,0;-4.201,-9.7763,0;
Duplicates	ChEBI184601_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184601_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184601_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184601_s0.sdf