CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183577 (98381)

Formula C₂₄H₄₆O₃

MW 382.63

InChIKey VQZGIEKNJUIUHV-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 24

Unbranched_Chain 24

Chiral_Centers 0

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 7.68

logP 7.4215

PSA 57.53

MR 119.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.24397

PM7_Total_Energy_ev -4457.2281

PM7_Electronic_Energy_ev -40683.98471

PM7_Dipole_Debye 1.49214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 458.67

PM7_COSMO_Volue_cubic_ang 575.29

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 10.402

PM7_Global_Hardness_ev 5.201

PM7_Global_Softness_ev 0.19227071716977504

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.30025

PM7_Electrophilicity_ev 1.8459838492597578

OPENEYE_Name (~{Z})-24-hydroxytetracos-10-enoic acid

SMILES C(=CCCCCCCCCCCCCCO)CCCCCCCCC(=O)O

Canonical_SMILES OCCCCCCCCCCCCC/C=CCCCCCCCCC(=O)O

InChI 1/C24H46O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h4,6,25H,1-3,5,7-23H2,(H,26,27)/f/h26H

InChI_3D 1S/C24H46O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h4,6,25H,1-3,5,7-23H2,(H,26,27)/b6-4-

AuxInfo 1/1/N:8,5,11,2,14,1,16,4,17,7,18,10,19,13,20,15,21,12,22,9,23,6,24,3,27,25,26/E:(26,27)/F:8,5,11,2,14,1,16,4,17,7,18,10,19,13,20,15,21,12,22,9,23,6,24,3,27,26,25/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;d3;s3;s24;s1;s2;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;-2,3.4641,0;1.5,-4.3301,0;-2.5,4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;-4,8.6603,0;-5.5,7.7942,0;6.5,-12.9904,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;-5.75,8.2272,0;7,-12.9904,0;

Duplicates ChEBI183577

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183577.sdf

Formula	C₂₄H₄₆O₃
MW	382.63
InChIKey	VQZGIEKNJUIUHV-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	24
Unbranched_Chain	24
Chiral_Centers	0
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	7.68
logP	7.4215
PSA	57.53
MR	119.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.24397
PM7_Total_Energy_ev	-4457.2281
PM7_Electronic_Energy_ev	-40683.98471
PM7_Dipole_Debye	1.49214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	458.67
PM7_COSMO_Volue_cubic_ang	575.29
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	10.402
PM7_Global_Hardness_ev	5.201
PM7_Global_Softness_ev	0.19227071716977504
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.30025
PM7_Electrophilicity_ev	1.8459838492597578
OPENEYE_Name	(~{Z})-24-hydroxytetracos-10-enoic acid
SMILES	C(=CCCCCCCCCCCCCCO)CCCCCCCCC(=O)O
Canonical_SMILES	OCCCCCCCCCCCCC/C=CCCCCCCCCC(=O)O
InChI	1/C24H46O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h4,6,25H,1-3,5,7-23H2,(H,26,27)/f/h26H
InChI_3D	1S/C24H46O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h4,6,25H,1-3,5,7-23H2,(H,26,27)/b6-4-
AuxInfo	1/1/N:8,5,11,2,14,1,16,4,17,7,18,10,19,13,20,15,21,12,22,9,23,6,24,3,27,25,26/E:(26,27)/F:8,5,11,2,14,1,16,4,17,7,18,10,19,13,20,15,21,12,22,9,23,6,24,3,27,26,25/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;d3;s3;s24;s1;s2;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;-2,3.4641,0;1.5,-4.3301,0;-2.5,4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;-4,8.6603,0;-5.5,7.7942,0;6.5,-12.9904,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;-5.75,8.2272,0;7,-12.9904,0;
Duplicates	ChEBI183577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183577.sdf