CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193426_s0 (106767)

Formula C₃₃H₅₂O₃

MW 496.77

InChIKey IFPTUQDJYQOXAI-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 28

Unbranched_Chain 29

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 10.65

logP 8.9292

PSA 57.53

MR 158.581

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.02168

PM7_Total_Energy_ev -5639.55256

PM7_Electronic_Energy_ev -60031.76629

PM7_Dipole_Debye 5.34388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 547.14

PM7_COSMO_Volue_cubic_ang 771.8

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 2.820098478066249

OPENEYE_Name (4~{Z},18~{Z},29~{E},31~{S})-31-hydroxytritriaconta-4,18,29-trien-2,32-diynoic acid

SMILES C#CC(C=CCCCCCCCCCC=CCCCCCCCCCCCCC=CC#CC(=O)O)O

Canonical_SMILES C#C[C@H](/C=C/CCCCCCCCC/C=CCCCCCCCCCCCC/C=CC#CC(=O)O)O

InChI 1/C33H52O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,6,8,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/f/h35H

InChI_3D 1S/C33H52O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,6,8,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b8-6-,27-25-,30-28+/t32-/m1/s1

AuxInfo 1/1/N:1,4,18,14,22,8,26,7,30,13,32,17,31,21,28,25,24,29,20,27,16,23,12,19,6,15,5,9,2,10,3,33,11,36,34,35/E:(35,36)/F:1,4,18,14,22,8,26,7,30,13,32,17,31,21,28,25,24,29,20,27,16,23,12,19,6,15,5,9,2,10,3,33,11,36,35,34/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t2;t1;s2;w5;;w7;;w9;s3;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28;s30s31;s4s10;d11;s11;s33;s1;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:;28.5,-.866,0;29.5,-.866,0;1,0,0;27.5,-.866,0;27,-1.7321,0;13.5,-.866,0;14,-1.7321,0;3.5,-.866,0;3,0,0;30.5,-.866,0;26,-1.7321,0;12.5,-.866,0;15,-1.7321,0;4.5,-.866,0;25,-1.7321,0;11.5,-.866,0;16,-1.7321,0;5.5,-.866,0;24,-1.7321,0;10.5,-.866,0;17,-1.7321,0;6.5,-.866,0;23,-1.7321,0;9.5,-.866,0;18,-1.7321,0;7.5,-.866,0;22,-1.7321,0;8.5,-.866,0;19,-1.7321,0;21,-1.7321,0;20,-1.7321,0;2,0,0;31,-1.7321,0;31,0,0;2,1,0;-.5,0,0;27.25,-.433,0;27.25,-2.1651,0;13.75,-.433,0;13.75,-2.1651,0;3.25,-1.299,0;3.25,.433,0;26,-2.2321,0;26,-1.2321,0;12.5,-1.366,0;12.5,-.366,0;15,-1.2321,0;15,-2.2321,0;4.5,-.366,0;4.5,-1.366,0;25,-2.2321,0;25,-1.2321,0;11.5,-1.366,0;11.5,-.366,0;16,-1.2321,0;16,-2.2321,0;5.5,-.366,0;5.5,-1.366,0;24,-2.2321,0;24,-1.2321,0;10.5,-1.366,0;10.5,-.366,0;17,-1.2321,0;17,-2.2321,0;6.5,-.366,0;6.5,-1.366,0;23,-2.2321,0;23,-1.2321,0;9.5,-1.366,0;9.5,-.366,0;18,-1.2321,0;18,-2.2321,0;7.5,-.366,0;7.5,-1.366,0;22,-2.2321,0;22,-1.2321,0;8.5,-1.366,0;8.5,-.366,0;19,-1.2321,0;19,-2.2321,0;21,-2.2321,0;21,-1.2321,0;20,-1.2321,0;20,-2.2321,0;2,-.5,0;31.5,0,0;1.567,1.25,0;

Duplicates ChEBI193426_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193426_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193426_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193426_s0.sdf

Formula	C₃₃H₅₂O₃
MW	496.77
InChIKey	IFPTUQDJYQOXAI-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	28
Unbranched_Chain	29
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	10.65
logP	8.9292
PSA	57.53
MR	158.581
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.02168
PM7_Total_Energy_ev	-5639.55256
PM7_Electronic_Energy_ev	-60031.76629
PM7_Dipole_Debye	5.34388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	547.14
PM7_COSMO_Volue_cubic_ang	771.8
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	2.820098478066249
OPENEYE_Name	(4~{Z},18~{Z},29~{E},31~{S})-31-hydroxytritriaconta-4,18,29-trien-2,32-diynoic acid
SMILES	C#CC(C=CCCCCCCCCCC=CCCCCCCCCCCCCC=CC#CC(=O)O)O
Canonical_SMILES	C#C[C@H](/C=C/CCCCCCCCC/C=CCCCCCCCCCCCC/C=CC#CC(=O)O)O
InChI	1/C33H52O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,6,8,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/f/h35H
InChI_3D	1S/C33H52O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,6,8,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b8-6-,27-25-,30-28+/t32-/m1/s1
AuxInfo	1/1/N:1,4,18,14,22,8,26,7,30,13,32,17,31,21,28,25,24,29,20,27,16,23,12,19,6,15,5,9,2,10,3,33,11,36,34,35/E:(35,36)/F:1,4,18,14,22,8,26,7,30,13,32,17,31,21,28,25,24,29,20,27,16,23,12,19,6,15,5,9,2,10,3,33,11,36,35,34/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t2;t1;s2;w5;;w7;;w9;s3;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28;s30s31;s4s10;d11;s11;s33;s1;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:;28.5,-.866,0;29.5,-.866,0;1,0,0;27.5,-.866,0;27,-1.7321,0;13.5,-.866,0;14,-1.7321,0;3.5,-.866,0;3,0,0;30.5,-.866,0;26,-1.7321,0;12.5,-.866,0;15,-1.7321,0;4.5,-.866,0;25,-1.7321,0;11.5,-.866,0;16,-1.7321,0;5.5,-.866,0;24,-1.7321,0;10.5,-.866,0;17,-1.7321,0;6.5,-.866,0;23,-1.7321,0;9.5,-.866,0;18,-1.7321,0;7.5,-.866,0;22,-1.7321,0;8.5,-.866,0;19,-1.7321,0;21,-1.7321,0;20,-1.7321,0;2,0,0;31,-1.7321,0;31,0,0;2,1,0;-.5,0,0;27.25,-.433,0;27.25,-2.1651,0;13.75,-.433,0;13.75,-2.1651,0;3.25,-1.299,0;3.25,.433,0;26,-2.2321,0;26,-1.2321,0;12.5,-1.366,0;12.5,-.366,0;15,-1.2321,0;15,-2.2321,0;4.5,-.366,0;4.5,-1.366,0;25,-2.2321,0;25,-1.2321,0;11.5,-1.366,0;11.5,-.366,0;16,-1.2321,0;16,-2.2321,0;5.5,-.366,0;5.5,-1.366,0;24,-2.2321,0;24,-1.2321,0;10.5,-1.366,0;10.5,-.366,0;17,-1.2321,0;17,-2.2321,0;6.5,-.366,0;6.5,-1.366,0;23,-2.2321,0;23,-1.2321,0;9.5,-1.366,0;9.5,-.366,0;18,-1.2321,0;18,-2.2321,0;7.5,-.366,0;7.5,-1.366,0;22,-2.2321,0;22,-1.2321,0;8.5,-1.366,0;8.5,-.366,0;19,-1.2321,0;19,-2.2321,0;21,-2.2321,0;21,-1.2321,0;20,-1.2321,0;20,-2.2321,0;2,-.5,0;31.5,0,0;1.567,1.25,0;
Duplicates	ChEBI193426_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193426_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193426_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193426_s0.sdf