CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183142 (97995)

Formula C₄₅H₇₉O₇P

MW 763.09

InChIKey NLKRKDZDKRZFRB-WFSYQJDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 42

Unbranched_Chain 22

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 13.83

logP 13.5437

PSA 112.1

MR 230.027

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.46396

PM7_Total_Energy_ev -8840.09817

PM7_Electronic_Energy_ev -113914.40292

PM7_Dipole_Debye 2.1588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 776.69

PM7_COSMO_Volue_cubic_ang 1115.98

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 2.692899547334302

OPENEYE_Name [(1~{R})-1-(icosoxymethyl)-2-phosphonooxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O

InChI 1/C45H79O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-43H2,1-2H3,(H2,47,48,49)/f/h47-48H

InChI_3D 1S/C45H79O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-43H2,1-2H3,(H2,47,48,49)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t44-/m1/s1

AuxInfo 1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,13,46,47,48,49,51,52,50,53/E:(47,48,49)/F:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,13,46,48,49,47,51,52,50,53/E:(47,48)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;;;s43s44;d13;;;;s13s45;s42s43;s44;d47s48s49s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;-5.5,-2.5981,0;.0981,6.0981,0;2.6962,7.5981,0;-4.5,-4.3301,0;-6.5718,26.6506,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;-5,-3.4641,0;.9641,6.5981,0;1.8301,7.0981,0;-6.0718,25.7846,0;-5.5718,24.9186,0;-5.0718,24.0526,0;-4.5718,23.1865,0;-4.0718,22.3205,0;-3.5718,21.4545,0;-3.0718,20.5885,0;-2.5718,19.7224,0;-2.0718,18.8564,0;-1.5718,17.9904,0;-1.0718,17.1244,0;-.5718,16.2583,0;-.0718,15.3923,0;.4282,14.5263,0;.9282,13.6603,0;1.4282,12.7942,0;1.9282,11.9282,0;2.4282,11.0622,0;2.9282,10.1962,0;3.9282,8.4641,0;4.9282,6.7321,0;4.4282,7.5981,0;2.6962,8.5981,0;6.4282,4.134,0;6.7942,5.5,0;5.0622,4.5,0;3.5622,7.0981,0;3.4282,9.3301,0;5.4282,5.866,0;5.9282,5,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;-6,-2.5981,0;-.3349,6.3481,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.1388,26.9006,0;-7.0048,26.4006,0;-6.8218,27.0837,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;-4.567,-3.2141,0;-5.433,-3.7141,0;1.2141,6.1651,0;.7141,7.0311,0;1.5801,7.5311,0;2.0801,6.6651,0;-6.5048,25.5346,0;-5.6388,26.0346,0;-6.0048,24.6686,0;-5.1388,25.1686,0;-5.5048,23.8026,0;-4.6388,24.3026,0;-5.0048,22.9365,0;-4.1388,23.4365,0;-4.5048,22.0705,0;-3.6388,22.5705,0;-4.0048,21.2045,0;-3.1388,21.7045,0;-3.5048,20.3385,0;-2.6388,20.8385,0;-3.0048,19.4724,0;-2.1388,19.9724,0;-2.5048,18.6064,0;-1.6388,19.1064,0;-2.0048,17.7404,0;-1.1388,18.2404,0;-1.5048,16.8744,0;-.6388,17.3744,0;-1.0048,16.0083,0;-.1388,16.5083,0;-.5048,15.1423,0;.3612,15.6423,0;-.0048,14.2763,0;.8612,14.7763,0;.4952,13.4103,0;1.3612,13.9103,0;.9952,12.5442,0;1.8612,13.0442,0;1.4952,11.6782,0;2.3612,12.1782,0;1.9952,10.8122,0;2.8612,11.3122,0;2.4952,9.9462,0;3.3612,10.4462,0;4.3612,8.7141,0;3.4952,8.2141,0;4.4952,6.4821,0;5.3612,6.9821,0;4.8612,7.8481,0;7.2272,5.25,0;4.6292,4.75,0;

Duplicates ChEBI183142

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183142.sdf

Formula	C₄₅H₇₉O₇P
MW	763.09
InChIKey	NLKRKDZDKRZFRB-WFSYQJDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	42
Unbranched_Chain	22
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	13.83
logP	13.5437
PSA	112.1
MR	230.027
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.46396
PM7_Total_Energy_ev	-8840.09817
PM7_Electronic_Energy_ev	-113914.40292
PM7_Dipole_Debye	2.1588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	776.69
PM7_COSMO_Volue_cubic_ang	1115.98
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	2.692899547334302
OPENEYE_Name	[(1~{R})-1-(icosoxymethyl)-2-phosphonooxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C45H79O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-43H2,1-2H3,(H2,47,48,49)/f/h47-48H
InChI_3D	1S/C45H79O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-43H2,1-2H3,(H2,47,48,49)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t44-/m1/s1
AuxInfo	1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,13,46,47,48,49,51,52,50,53/E:(47,48,49)/F:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,13,46,48,49,47,51,52,50,53/E:(47,48)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;;;s43s44;d13;;;;s13s45;s42s43;s44;d47s48s49s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;-5.5,-2.5981,0;.0981,6.0981,0;2.6962,7.5981,0;-4.5,-4.3301,0;-6.5718,26.6506,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;-5,-3.4641,0;.9641,6.5981,0;1.8301,7.0981,0;-6.0718,25.7846,0;-5.5718,24.9186,0;-5.0718,24.0526,0;-4.5718,23.1865,0;-4.0718,22.3205,0;-3.5718,21.4545,0;-3.0718,20.5885,0;-2.5718,19.7224,0;-2.0718,18.8564,0;-1.5718,17.9904,0;-1.0718,17.1244,0;-.5718,16.2583,0;-.0718,15.3923,0;.4282,14.5263,0;.9282,13.6603,0;1.4282,12.7942,0;1.9282,11.9282,0;2.4282,11.0622,0;2.9282,10.1962,0;3.9282,8.4641,0;4.9282,6.7321,0;4.4282,7.5981,0;2.6962,8.5981,0;6.4282,4.134,0;6.7942,5.5,0;5.0622,4.5,0;3.5622,7.0981,0;3.4282,9.3301,0;5.4282,5.866,0;5.9282,5,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;-6,-2.5981,0;-.3349,6.3481,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.1388,26.9006,0;-7.0048,26.4006,0;-6.8218,27.0837,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;-4.567,-3.2141,0;-5.433,-3.7141,0;1.2141,6.1651,0;.7141,7.0311,0;1.5801,7.5311,0;2.0801,6.6651,0;-6.5048,25.5346,0;-5.6388,26.0346,0;-6.0048,24.6686,0;-5.1388,25.1686,0;-5.5048,23.8026,0;-4.6388,24.3026,0;-5.0048,22.9365,0;-4.1388,23.4365,0;-4.5048,22.0705,0;-3.6388,22.5705,0;-4.0048,21.2045,0;-3.1388,21.7045,0;-3.5048,20.3385,0;-2.6388,20.8385,0;-3.0048,19.4724,0;-2.1388,19.9724,0;-2.5048,18.6064,0;-1.6388,19.1064,0;-2.0048,17.7404,0;-1.1388,18.2404,0;-1.5048,16.8744,0;-.6388,17.3744,0;-1.0048,16.0083,0;-.1388,16.5083,0;-.5048,15.1423,0;.3612,15.6423,0;-.0048,14.2763,0;.8612,14.7763,0;.4952,13.4103,0;1.3612,13.9103,0;.9952,12.5442,0;1.8612,13.0442,0;1.4952,11.6782,0;2.3612,12.1782,0;1.9952,10.8122,0;2.8612,11.3122,0;2.4952,9.9462,0;3.3612,10.4462,0;4.3612,8.7141,0;3.4952,8.2141,0;4.4952,6.4821,0;5.3612,6.9821,0;4.8612,7.8481,0;7.2272,5.25,0;4.6292,4.75,0;
Duplicates	ChEBI183142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183142.sdf