CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177598 (93860)

Formula C₂₂H₄₄O₄

MW 372.59

InChIKey WWTTXMMZHOBTAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 23

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.99

logP 5.5344

PSA 66.76

MR 111.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.80702

PM7_Total_Energy_ev -4479.9509

PM7_Electronic_Energy_ev -33057.10079

PM7_Dipole_Debye 2.06662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.627

PM7_LUMO_Energy_ev 0.993

PM7_COSMO_Area_square_ang 511.06

PM7_COSMO_Volue_cubic_ang 530.1

PM7_Electron_Affinity_ev -0.993

PM7_Ionization_Energy_ev 10.627

PM7_Energy_Gap_ev 11.62

PM7_Global_Hardness_ev 5.81

PM7_Global_Softness_ev 0.1721170395869191

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.4525

PM7_Electrophilicity_ev 1.996857917383821

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] nonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCC)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O

InChI 1/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3

InChI_3D 1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,20,21,22,1,24,25,23,26/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;s20s21;d1;s20;s22;s1s21;s2;s2;s2;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;

Duplicates ChEBI177598

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177598.sdf

Formula	C₂₂H₄₄O₄
MW	372.59
InChIKey	WWTTXMMZHOBTAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	23
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.99
logP	5.5344
PSA	66.76
MR	111.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.80702
PM7_Total_Energy_ev	-4479.9509
PM7_Electronic_Energy_ev	-33057.10079
PM7_Dipole_Debye	2.06662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.627
PM7_LUMO_Energy_ev	0.993
PM7_COSMO_Area_square_ang	511.06
PM7_COSMO_Volue_cubic_ang	530.1
PM7_Electron_Affinity_ev	-0.993
PM7_Ionization_Energy_ev	10.627
PM7_Energy_Gap_ev	11.62
PM7_Global_Hardness_ev	5.81
PM7_Global_Softness_ev	0.1721170395869191
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.4525
PM7_Electrophilicity_ev	1.996857917383821
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] nonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O
InChI	1/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3
InChI_3D	1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,20,21,22,1,24,25,23,26/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;s20s21;d1;s20;s22;s1s21;s2;s2;s2;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;
Duplicates	ChEBI177598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177598.sdf