CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185478 (100105)

Formula C₁₈H₃₇O₇P

MW 396.46

InChIKey RZDCKQARKXMIQI-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 22

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.091

PSA 123.1

MR 103.159

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.10197

PM7_Total_Energy_ev -4958.26735

PM7_Electronic_Energy_ev -39034.8919

PM7_Dipole_Debye 2.86093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 444.71

PM7_COSMO_Volue_cubic_ang 516.44

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 9.817

PM7_Global_Hardness_ev 4.9085

PM7_Global_Softness_ev 0.20372822654578793

PM7_Chemical_Potential_ev -5.3835

PM7_Electronigativity_ev 5.3835

PM7_Back_Donation_Energy_ev -1.227125

PM7_Electrophilicity_ev 2.9522330905571965

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] pentadecanoate

SMILES C(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)O)O

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

InChI 1/C18H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h17,19H,2-16H2,1H3,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C18H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h17,19H,2-16H2,1H3,(H2,21,22,23)/t17-/m1/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,15,13,11,9,7,5,3,16,17,18,1,21,19,20,22,23,24,25,26/E:(21,22,23)/F:2,4,6,8,10,12,14,15,13,11,9,7,5,3,16,17,18,1,21,19,22,23,20,24,25,26/E:(21,22)/rA:63cCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;;;s16s17;d1;;s18;;;s1s16;s17;d20s22s23s25;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;s21;s22;s23;/rC:;-7,-12.1244,0;-.5,-.866,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3,-5.1962,0;-4,-6.9282,0;-3.5,-6.0622,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI185478

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185478.sdf

Formula	C₁₈H₃₇O₇P
MW	396.46
InChIKey	RZDCKQARKXMIQI-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	22
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.091
PSA	123.1
MR	103.159
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.10197
PM7_Total_Energy_ev	-4958.26735
PM7_Electronic_Energy_ev	-39034.8919
PM7_Dipole_Debye	2.86093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	444.71
PM7_COSMO_Volue_cubic_ang	516.44
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	9.817
PM7_Global_Hardness_ev	4.9085
PM7_Global_Softness_ev	0.20372822654578793
PM7_Chemical_Potential_ev	-5.3835
PM7_Electronigativity_ev	5.3835
PM7_Back_Donation_Energy_ev	-1.227125
PM7_Electrophilicity_ev	2.9522330905571965
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] pentadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C18H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h17,19H,2-16H2,1H3,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C18H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)24-15-17(19)16-25-26(21,22)23/h17,19H,2-16H2,1H3,(H2,21,22,23)/t17-/m1/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,15,13,11,9,7,5,3,16,17,18,1,21,19,20,22,23,24,25,26/E:(21,22,23)/F:2,4,6,8,10,12,14,15,13,11,9,7,5,3,16,17,18,1,21,19,22,23,20,24,25,26/E:(21,22)/rA:63cCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;;;s16s17;d1;;s18;;;s1s16;s17;d20s22s23s25;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;s21;s22;s23;/rC:;-7,-12.1244,0;-.5,-.866,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3,-5.1962,0;-4,-6.9282,0;-3.5,-6.0622,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI185478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185478.sdf