CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183214_s0_p0 (98074)

Formula C₄₁H₇₆NO₇P

MW 726.03

InChIKey PCRXUPNJCXVABN-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.58

logP 12.682

PSA 127.12

MR 214.378

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.99837

PM7_Total_Energy_ev -8494.67011

PM7_Electronic_Energy_ev -112215.34413

PM7_Dipole_Debye 3.95684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 691.97

PM7_COSMO_Volue_cubic_ang 1074.51

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.6737145340751045

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC

InChI 1/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,33,36,40H,3-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,33,36,40H,3-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,19-17-,20-18-,36-33-/t40-/m1/s1

AuxInfo 1/1/N:11,10,20,19,28,27,34,21,36,13,31,3,24,1,16,12,6,2,5,4,15,14,23,22,30,29,32,35,25,33,17,26,7,18,37,8,38,39,40,41,9,42,43,44,45,46,47,48,49,50/E:(44,45)/F:11,10,20,19,28,27,34,21,36,13,31,3,24,1,16,12,6,2,5,4,15,14,23,22,30,29,32,35,25,33,17,26,7,18,37,8,38,39,40,41,9,42,43,45,44,46,47,48,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25s30;s26;s28;s29s33;s31s34;;s37;;;s39s40;s37;d9;;;s8s41;s9s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;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;s42;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-8.232,2.2583,0;-9.0981,1.7583,0;-8.232,9.2583,0;-7.366,9.7583,0;-4.5,9.5263,0;2,-5.1962,0;-9.0981,-6.2417,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-8.232,3.2583,0;-9.0981,.7583,0;-8.232,8.2583,0;-4,8.6603,0;1.5,-4.3301,0;-9.0981,-5.2417,0;.5,-2.5981,0;-1.5,4.3301,0;-8.232,4.2583,0;-9.0981,-.2417,0;-8.232,7.2583,0;-3.5,7.7942,0;1,-3.4641,0;-9.0981,-4.2417,0;-2,5.1962,0;-8.232,5.2583,0;-9.0981,-1.2417,0;-8.232,6.2583,0;-3,6.9282,0;-9.0981,-3.2417,0;-2.5,6.0622,0;-9.0981,-2.2417,0;-10.5981,12.3564,0;-9.732,12.8564,0;-6,10.3923,0;-7,12.1244,0;-6.5,11.2583,0;-11.4641,11.8564,0;-4,10.3923,0;-8.5,14.7224,0;-7.134,14.3564,0;-7.366,10.7583,0;-5.5,9.5263,0;-8.866,13.3564,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-7.799,2.0083,0;-9.5311,2.0083,0;-8.6651,9.5083,0;-6.933,9.5083,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-8.5981,-6.2417,0;-9.5981,-6.2417,0;-9.0981,-6.7417,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-8.732,3.2583,0;-7.732,3.2583,0;-8.5981,.7583,0;-9.5981,.7583,0;-7.732,8.2583,0;-8.732,8.2583,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;-9.5981,-5.2417,0;-8.5981,-5.2417,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-8.732,4.2583,0;-7.732,4.2583,0;-8.5981,-.2417,0;-9.5981,-.2417,0;-7.732,7.2583,0;-8.732,7.2583,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-9.5981,-4.2417,0;-8.5981,-4.2417,0;-2.433,4.9462,0;-1.567,5.4462,0;-8.732,5.2583,0;-7.732,5.2583,0;-8.5981,-1.2417,0;-9.5981,-1.2417,0;-7.732,6.2583,0;-8.732,6.2583,0;-2.567,7.1782,0;-3.433,6.6782,0;-9.5981,-3.2417,0;-8.5981,-3.2417,0;-2.933,5.8122,0;-2.067,6.3122,0;-8.5981,-2.2417,0;-9.5981,-2.2417,0;-10.3481,11.9234,0;-10.8481,12.7894,0;-9.982,13.2894,0;-9.482,12.4234,0;-5.567,10.6423,0;-6.433,10.1423,0;-7.433,11.8744,0;-6.567,12.3744,0;-6.067,11.5083,0;-11.4641,11.3564,0;-11.8971,12.1064,0;-7.134,14.8564,0;

Duplicates ChEBI183214_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p0.sdf

Formula	C₄₁H₇₆NO₇P
MW	726.03
InChIKey	PCRXUPNJCXVABN-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.58
logP	12.682
PSA	127.12
MR	214.378
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.99837
PM7_Total_Energy_ev	-8494.67011
PM7_Electronic_Energy_ev	-112215.34413
PM7_Dipole_Debye	3.95684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	691.97
PM7_COSMO_Volue_cubic_ang	1074.51
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.6737145340751045
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI	1/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,33,36,40H,3-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,33,36,40H,3-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,19-17-,20-18-,36-33-/t40-/m1/s1
AuxInfo	1/1/N:11,10,20,19,28,27,34,21,36,13,31,3,24,1,16,12,6,2,5,4,15,14,23,22,30,29,32,35,25,33,17,26,7,18,37,8,38,39,40,41,9,42,43,44,45,46,47,48,49,50/E:(44,45)/F:11,10,20,19,28,27,34,21,36,13,31,3,24,1,16,12,6,2,5,4,15,14,23,22,30,29,32,35,25,33,17,26,7,18,37,8,38,39,40,41,9,42,43,45,44,46,47,48,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25s30;s26;s28;s29s33;s31s34;;s37;;;s39s40;s37;d9;;;s8s41;s9s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;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;s42;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-8.232,2.2583,0;-9.0981,1.7583,0;-8.232,9.2583,0;-7.366,9.7583,0;-4.5,9.5263,0;2,-5.1962,0;-9.0981,-6.2417,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-8.232,3.2583,0;-9.0981,.7583,0;-8.232,8.2583,0;-4,8.6603,0;1.5,-4.3301,0;-9.0981,-5.2417,0;.5,-2.5981,0;-1.5,4.3301,0;-8.232,4.2583,0;-9.0981,-.2417,0;-8.232,7.2583,0;-3.5,7.7942,0;1,-3.4641,0;-9.0981,-4.2417,0;-2,5.1962,0;-8.232,5.2583,0;-9.0981,-1.2417,0;-8.232,6.2583,0;-3,6.9282,0;-9.0981,-3.2417,0;-2.5,6.0622,0;-9.0981,-2.2417,0;-10.5981,12.3564,0;-9.732,12.8564,0;-6,10.3923,0;-7,12.1244,0;-6.5,11.2583,0;-11.4641,11.8564,0;-4,10.3923,0;-8.5,14.7224,0;-7.134,14.3564,0;-7.366,10.7583,0;-5.5,9.5263,0;-8.866,13.3564,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-7.799,2.0083,0;-9.5311,2.0083,0;-8.6651,9.5083,0;-6.933,9.5083,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-8.5981,-6.2417,0;-9.5981,-6.2417,0;-9.0981,-6.7417,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-8.732,3.2583,0;-7.732,3.2583,0;-8.5981,.7583,0;-9.5981,.7583,0;-7.732,8.2583,0;-8.732,8.2583,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;-9.5981,-5.2417,0;-8.5981,-5.2417,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-8.732,4.2583,0;-7.732,4.2583,0;-8.5981,-.2417,0;-9.5981,-.2417,0;-7.732,7.2583,0;-8.732,7.2583,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-9.5981,-4.2417,0;-8.5981,-4.2417,0;-2.433,4.9462,0;-1.567,5.4462,0;-8.732,5.2583,0;-7.732,5.2583,0;-8.5981,-1.2417,0;-9.5981,-1.2417,0;-7.732,6.2583,0;-8.732,6.2583,0;-2.567,7.1782,0;-3.433,6.6782,0;-9.5981,-3.2417,0;-8.5981,-3.2417,0;-2.933,5.8122,0;-2.067,6.3122,0;-8.5981,-2.2417,0;-9.5981,-2.2417,0;-10.3481,11.9234,0;-10.8481,12.7894,0;-9.982,13.2894,0;-9.482,12.4234,0;-5.567,10.6423,0;-6.433,10.1423,0;-7.433,11.8744,0;-6.567,12.3744,0;-6.067,11.5083,0;-11.4641,11.3564,0;-11.8971,12.1064,0;-7.134,14.8564,0;
Duplicates	ChEBI183214_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183214_s0_p0.sdf