CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189276_s0 (103526)

Formula C₂₄H₄₆O₅

MW 414.62

InChIKey PMWHJUYDRMLASR-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 24

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.34

logP 6.4053

PSA 83.83

MR 121.701

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.22467

PM7_Total_Energy_ev -5048.67492

PM7_Electronic_Energy_ev -46788.57904

PM7_Dipole_Debye 3.31716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.59

PM7_LUMO_Energy_ev 0.845

PM7_COSMO_Area_square_ang 482.88

PM7_COSMO_Volue_cubic_ang 599.24

PM7_Electron_Affinity_ev -0.845

PM7_Ionization_Energy_ev 10.59

PM7_Energy_Gap_ev 11.435

PM7_Global_Hardness_ev 5.7175

PM7_Global_Softness_ev 0.17490161783996502

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.429375

PM7_Electrophilicity_ev 2.0761920638390907

OPENEYE_Name (3~{S})-3-[(3~{S})-3-hydroxydecanoyl]oxytetradecanoic acid

SMILES C(=O)(CC(CCCCCCCCCCC)OC(=O)CC(CCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCC[C@H](OC(=O)C[C@H](CCCCCCC)O)CC(=O)O

InChI 1/C24H46O5/c1-3-5-7-9-10-11-12-14-16-18-22(20-23(26)27)29-24(28)19-21(25)17-15-13-8-6-4-2/h21-22,25H,3-20H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H46O5/c1-3-5-7-9-10-11-12-14-16-18-22(20-23(26)27)29-24(28)19-21(25)17-15-13-8-6-4-2/h21-22,25H,3-20H2,1-2H3,(H,26,27)/t21-,22-/m0/s1

AuxInfo 1/1/N:3,4,7,8,9,10,11,12,13,14,15,16,17,18,20,19,22,21,6,5,24,23,1,2,28,25,27,26,29/E:(26,27)/F:3,4,7,8,9,10,11,12,13,14,15,16,17,18,20,19,22,21,6,5,24,23,1,2,28,27,25,26,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s13;s14;s15;s12;s16;s18;s17;s19;s20;s5s21;s6s22;d1;d2;s1;s24;s2s23;s3;s3;s3;s4;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;s24;s27;s28;/rC:;.7321,-1.7321,0;-6.5,-11.2583,0;8.5263,-6.232,0;-.5,-.866,0;1.5981,-2.2321,0;-6,-10.3923,0;7.6603,-5.7321,0;-5.5,-9.5263,0;6.7942,-5.2321,0;-5,-8.6603,0;5.9282,-4.7321,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;5.0622,-4.2321,0;-2.5,-4.3301,0;-2,-3.4641,0;4.1962,-3.7321,0;-1.5,-2.5981,0;3.3301,-3.2321,0;-1,-1.7321,0;2.4641,-2.7321,0;1,0,0;.7321,-.7321,0;-.5,.866,0;2.9641,-1.866,0;-.134,-2.2321,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;8.7763,-5.799,0;8.2763,-6.6651,0;8.9593,-6.482,0;-.067,-1.116,0;-.933,-.616,0;1.8481,-1.799,0;1.3481,-2.6651,0;-5.567,-10.6423,0;-6.433,-10.1423,0;7.4103,-6.1651,0;7.9103,-5.299,0;-5.067,-9.7763,0;-5.933,-9.2763,0;6.5442,-5.6651,0;7.0442,-4.799,0;-5.433,-8.4103,0;-4.567,-8.9103,0;5.6782,-5.1651,0;6.1782,-4.299,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;4.8122,-4.6651,0;5.3122,-3.799,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.9462,-4.1651,0;4.4462,-3.299,0;-1.933,-2.3481,0;-1.067,-2.8481,0;3.0801,-3.6651,0;3.5801,-2.799,0;-1.433,-1.4821,0;2.2141,-3.1651,0;-.25,1.299,0;2.7141,-1.433,0;

Duplicates ChEBI189276_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189276_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189276_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189276_s0.sdf

Formula	C₂₄H₄₆O₅
MW	414.62
InChIKey	PMWHJUYDRMLASR-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	24
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.34
logP	6.4053
PSA	83.83
MR	121.701
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.22467
PM7_Total_Energy_ev	-5048.67492
PM7_Electronic_Energy_ev	-46788.57904
PM7_Dipole_Debye	3.31716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.59
PM7_LUMO_Energy_ev	0.845
PM7_COSMO_Area_square_ang	482.88
PM7_COSMO_Volue_cubic_ang	599.24
PM7_Electron_Affinity_ev	-0.845
PM7_Ionization_Energy_ev	10.59
PM7_Energy_Gap_ev	11.435
PM7_Global_Hardness_ev	5.7175
PM7_Global_Softness_ev	0.17490161783996502
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.429375
PM7_Electrophilicity_ev	2.0761920638390907
OPENEYE_Name	(3~{S})-3-[(3~{S})-3-hydroxydecanoyl]oxytetradecanoic acid
SMILES	C(=O)(CC(CCCCCCCCCCC)OC(=O)CC(CCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCC[C@H](OC(=O)C[C@H](CCCCCCC)O)CC(=O)O
InChI	1/C24H46O5/c1-3-5-7-9-10-11-12-14-16-18-22(20-23(26)27)29-24(28)19-21(25)17-15-13-8-6-4-2/h21-22,25H,3-20H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H46O5/c1-3-5-7-9-10-11-12-14-16-18-22(20-23(26)27)29-24(28)19-21(25)17-15-13-8-6-4-2/h21-22,25H,3-20H2,1-2H3,(H,26,27)/t21-,22-/m0/s1
AuxInfo	1/1/N:3,4,7,8,9,10,11,12,13,14,15,16,17,18,20,19,22,21,6,5,24,23,1,2,28,25,27,26,29/E:(26,27)/F:3,4,7,8,9,10,11,12,13,14,15,16,17,18,20,19,22,21,6,5,24,23,1,2,28,27,25,26,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s13;s14;s15;s12;s16;s18;s17;s19;s20;s5s21;s6s22;d1;d2;s1;s24;s2s23;s3;s3;s3;s4;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;s24;s27;s28;/rC:;.7321,-1.7321,0;-6.5,-11.2583,0;8.5263,-6.232,0;-.5,-.866,0;1.5981,-2.2321,0;-6,-10.3923,0;7.6603,-5.7321,0;-5.5,-9.5263,0;6.7942,-5.2321,0;-5,-8.6603,0;5.9282,-4.7321,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;5.0622,-4.2321,0;-2.5,-4.3301,0;-2,-3.4641,0;4.1962,-3.7321,0;-1.5,-2.5981,0;3.3301,-3.2321,0;-1,-1.7321,0;2.4641,-2.7321,0;1,0,0;.7321,-.7321,0;-.5,.866,0;2.9641,-1.866,0;-.134,-2.2321,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;8.7763,-5.799,0;8.2763,-6.6651,0;8.9593,-6.482,0;-.067,-1.116,0;-.933,-.616,0;1.8481,-1.799,0;1.3481,-2.6651,0;-5.567,-10.6423,0;-6.433,-10.1423,0;7.4103,-6.1651,0;7.9103,-5.299,0;-5.067,-9.7763,0;-5.933,-9.2763,0;6.5442,-5.6651,0;7.0442,-4.799,0;-5.433,-8.4103,0;-4.567,-8.9103,0;5.6782,-5.1651,0;6.1782,-4.299,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;4.8122,-4.6651,0;5.3122,-3.799,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.9462,-4.1651,0;4.4462,-3.299,0;-1.933,-2.3481,0;-1.067,-2.8481,0;3.0801,-3.6651,0;3.5801,-2.799,0;-1.433,-1.4821,0;2.2141,-3.1651,0;-.25,1.299,0;2.7141,-1.433,0;
Duplicates	ChEBI189276_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189276_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189276_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189276_s0.sdf