CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185271 (99915)

Formula C₁₆H₃₃O₇P

MW 368.41

InChIKey XUCWFZYFDPBQGZ-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 20

Unbranched_Chain 12

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 3.68

logP 3.3108

PSA 123.1

MR 93.5449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.97439

PM7_Total_Energy_ev -4658.40875

PM7_Electronic_Energy_ev -36315.8224

PM7_Dipole_Debye 3.72069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 392.18

PM7_COSMO_Volue_cubic_ang 471.97

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 2.61403370474942

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

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

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

InChI 1/C16H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)22-13-15(17)14-23-24(19,20)21/h15,17H,2-14H2,1H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C16H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)22-13-15(17)14-23-24(19,20)21/h15,17H,2-14H2,1H3,(H2,19,20,21)/t15-/m1/s1

AuxInfo 1/1/N:2,4,6,8,10,12,13,11,9,7,5,3,14,15,16,1,19,17,18,20,21,22,23,24/E:(19,20,21)/F:2,4,6,8,10,12,13,11,9,7,5,3,14,15,16,1,19,17,20,21,18,22,23,24/E:(19,20)/rA:57cCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;;;s14s15;d1;;s16;;;s1s14;s15;d18s20s21s23;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;s19;s20;s21;/rC:;-6,-10.3923,0;-.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;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;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.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 ChEBI185271

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185271.sdf

Formula	C₁₆H₃₃O₇P
MW	368.41
InChIKey	XUCWFZYFDPBQGZ-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	20
Unbranched_Chain	12
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	3.68
logP	3.3108
PSA	123.1
MR	93.5449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.97439
PM7_Total_Energy_ev	-4658.40875
PM7_Electronic_Energy_ev	-36315.8224
PM7_Dipole_Debye	3.72069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	392.18
PM7_COSMO_Volue_cubic_ang	471.97
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	2.61403370474942
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] tridecanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C16H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)22-13-15(17)14-23-24(19,20)21/h15,17H,2-14H2,1H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C16H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)22-13-15(17)14-23-24(19,20)21/h15,17H,2-14H2,1H3,(H2,19,20,21)/t15-/m1/s1
AuxInfo	1/1/N:2,4,6,8,10,12,13,11,9,7,5,3,14,15,16,1,19,17,18,20,21,22,23,24/E:(19,20,21)/F:2,4,6,8,10,12,13,11,9,7,5,3,14,15,16,1,19,17,20,21,18,22,23,24/E:(19,20)/rA:57cCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;;;s14s15;d1;;s16;;;s1s14;s15;d18s20s21s23;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;s19;s20;s21;/rC:;-6,-10.3923,0;-.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;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;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.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	ChEBI185271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185271.sdf