CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46981 (13744)

Formula C₂₀H₄₀NO₆P

MW 421.51

InChIKey HWPZKJVGDYNEAW-YZXVHXDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 22

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.6095

PSA 125.9

MR 114.016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.87691

PM7_Total_Energy_ev -5134.87627

PM7_Electronic_Energy_ev -43548.98283

PM7_Dipole_Debye 7.28749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 466.14

PM7_COSMO_Volue_cubic_ang 558.63

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.8024200358091718

OPENEYE_Name [(~{E},2~{S},3~{R})-2-acetamido-3-hydroxy-octadec-4-enyl] dihydrogen phosphate

SMILES C(=CC(C(COP(=O)(O)O)NC(=O)C)O)CCCCCCCCCCCCC

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

InChI 1/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/f/h21,24-25H

InChI_3D 1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1

AuxInfo 1/1/N:5,4,7,9,11,13,15,17,16,14,12,10,8,6,1,2,18,3,20,19,21,22,24,23,25,26,27,28/E:(24,25,26)/F:5,4,7,9,11,13,15,17,16,14,12,10,8,6,1,2,18,3,20,19,21,22,24,25,26,23,27,28/E:(24,25)/rA:68cCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s2;s18s19;s3s20;d3;;s19;;;s18;d23s25s26s27;s1;s2;s4;s4;s4;s5;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;s20;s21;s24;s25;s26;/rC:;-.5,-.866,0;2.2321,-2.5981,0;3.0981,-2.0981,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;2.5,-6.0622,0;-.866,-2.2321,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;3.3481,-2.5311,0;2.8481,-1.6651,0;3.5311,-1.8481,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.299,-4.9462,0;.701,-5.4462,0;

Duplicates ChEBI46981

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46981.sdf

Formula	C₂₀H₄₀NO₆P
MW	421.51
InChIKey	HWPZKJVGDYNEAW-YZXVHXDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	22
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.6095
PSA	125.9
MR	114.016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.87691
PM7_Total_Energy_ev	-5134.87627
PM7_Electronic_Energy_ev	-43548.98283
PM7_Dipole_Debye	7.28749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	466.14
PM7_COSMO_Volue_cubic_ang	558.63
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.8024200358091718
OPENEYE_Name	[(~{E},2~{S},3~{R})-2-acetamido-3-hydroxy-octadec-4-enyl] dihydrogen phosphate
SMILES	C(=CC(C(COP(=O)(O)O)NC(=O)C)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)C)COP(=O)(O)O)O
InChI	1/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/f/h21,24-25H
InChI_3D	1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1
AuxInfo	1/1/N:5,4,7,9,11,13,15,17,16,14,12,10,8,6,1,2,18,3,20,19,21,22,24,23,25,26,27,28/E:(24,25,26)/F:5,4,7,9,11,13,15,17,16,14,12,10,8,6,1,2,18,3,20,19,21,22,24,25,26,23,27,28/E:(24,25)/rA:68cCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s2;s18s19;s3s20;d3;;s19;;;s18;d23s25s26s27;s1;s2;s4;s4;s4;s5;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;s20;s21;s24;s25;s26;/rC:;-.5,-.866,0;2.2321,-2.5981,0;3.0981,-2.0981,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;2.5,-6.0622,0;-.866,-2.2321,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;3.3481,-2.5311,0;2.8481,-1.6651,0;3.5311,-1.8481,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.299,-4.9462,0;.701,-5.4462,0;
Duplicates	ChEBI46981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46981.sdf