CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184262 (98994)

Formula C₂₁H₄₂O₄

MW 358.56

InChIKey XAKCTRVQNFAAJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.6285

PSA 58.92

MR 107.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.02833

PM7_Total_Energy_ev -4327.94601

PM7_Electronic_Energy_ev -40551.03936

PM7_Dipole_Debye 3.15473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev 1.232

PM7_COSMO_Area_square_ang 385.48

PM7_COSMO_Volue_cubic_ang 535.44

PM7_Electron_Affinity_ev -1.232

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 10.765

PM7_Global_Hardness_ev 5.3825

PM7_Global_Softness_ev 0.18578727357176034

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.345625

PM7_Electrophilicity_ev 1.6002461913608919

OPENEYE_Name (2~{S})-3-[(~{Z},2~{R})-2-methoxyheptadec-4-enoxy]propane-1,2-diol

SMILES C(=CCC(COCC(CO)O)OC)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC/C=CC[C@H](COC[C@H](CO)O)OC

InChI 1/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24-2)19-25-18-20(23)17-22/h14-15,20-23H,3-13,16-19H2,1-2H3

InChI_3D 1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24-2)19-25-18-20(23)17-22/h14-15,20-23H,3-13,16-19H2,1-2H3/b15-14-/t20-,21+/m0/s1

AuxInfo 1/0/N:3,4,7,9,11,13,15,16,14,12,10,8,5,1,2,6,17,19,18,21,20,22,23,24,25/rA:67cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14s15;;;;s6s18;s17s19;s17;s21;s4s20;s18s19;s1;s2;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;s21;s22;s23;/rC:;-.5,-.866,0;-6,10.3923,0;-2.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;-7.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-8.5,-.866,0;-6.5,.134,0;-2.5,-1.866,0;-4.5,-.866,0;.5,0,0;-.25,-1.299,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-2,-2.866,0;-3,-2.866,0;-2.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-7.5,-1.366,0;-7.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-.366,0;-6.5,-1.366,0;-8.75,-1.299,0;-6.933,.384,0;

Duplicates ChEBI184262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184262.sdf

Formula	C₂₁H₄₂O₄
MW	358.56
InChIKey	XAKCTRVQNFAAJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.6285
PSA	58.92
MR	107.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.02833
PM7_Total_Energy_ev	-4327.94601
PM7_Electronic_Energy_ev	-40551.03936
PM7_Dipole_Debye	3.15473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	1.232
PM7_COSMO_Area_square_ang	385.48
PM7_COSMO_Volue_cubic_ang	535.44
PM7_Electron_Affinity_ev	-1.232
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	10.765
PM7_Global_Hardness_ev	5.3825
PM7_Global_Softness_ev	0.18578727357176034
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.345625
PM7_Electrophilicity_ev	1.6002461913608919
OPENEYE_Name	(2~{S})-3-[(~{Z},2~{R})-2-methoxyheptadec-4-enoxy]propane-1,2-diol
SMILES	C(=CCC(COCC(CO)O)OC)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=CC[C@H](COC[C@H](CO)O)OC
InChI	1/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24-2)19-25-18-20(23)17-22/h14-15,20-23H,3-13,16-19H2,1-2H3
InChI_3D	1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24-2)19-25-18-20(23)17-22/h14-15,20-23H,3-13,16-19H2,1-2H3/b15-14-/t20-,21+/m0/s1
AuxInfo	1/0/N:3,4,7,9,11,13,15,16,14,12,10,8,5,1,2,6,17,19,18,21,20,22,23,24,25/rA:67cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14s15;;;;s6s18;s17s19;s17;s21;s4s20;s18s19;s1;s2;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;s21;s22;s23;/rC:;-.5,-.866,0;-6,10.3923,0;-2.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;-7.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-8.5,-.866,0;-6.5,.134,0;-2.5,-1.866,0;-4.5,-.866,0;.5,0,0;-.25,-1.299,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-2,-2.866,0;-3,-2.866,0;-2.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-7.5,-1.366,0;-7.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-.366,0;-6.5,-1.366,0;-8.75,-1.299,0;-6.933,.384,0;
Duplicates	ChEBI184262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184262.sdf