CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190209_s0_p0 (104304)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey CRKRLIRLVPHMPG-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.94

logP 11.0808

PSA 144.19

MR 204.964

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.82494

PM7_Total_Energy_ev -8463.53379

PM7_Electronic_Energy_ev -106584.7049

PM7_Dipole_Debye 1.53027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 701.91

PM7_COSMO_Volue_cubic_ang 1050.63

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 2.8843284102505953

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

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

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

InChI 1/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-14-,18-17-/t37-/m1/s1

AuxInfo 1/1/N:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,22,24,28,30,33,34,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,22,24,28,30,33,34,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,44,43,45,47,48,46,49/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23s27;s24;s25;s26;s28s31;s30s32;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s40;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.5,9.134,0;-12.634,8.634,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-13.5,15.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,10.134,0;-12.634,7.634,0;-10,-1.7321,0;-12.634,1.634,0;-13.5,14.134,0;-5,-1.7321,0;-13.5,11.134,0;-12.634,6.634,0;-9,-1.7321,0;-12.634,2.634,0;-13.5,13.134,0;-6,-1.7321,0;-13.5,12.134,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.634,4.634,0;-19.5,-.866,0;-18.5,-.866,0;-12.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-20.5,-.866,0;-11.5,-2.5981,0;-11.768,.134,0;-16.5,-1.866,0;-16.5,.134,0;-11.5,-.866,0;-13.5,.134,0;-17.5,-.866,0;-15.5,-.866,0;-16.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-13.933,8.884,0;-12.201,8.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,15.134,0;-14,15.134,0;-13.5,15.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13,10.134,0;-14,10.134,0;-13.134,7.634,0;-12.134,7.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-14,14.134,0;-13,14.134,0;-5,-1.2321,0;-5,-2.2321,0;-13,11.134,0;-14,11.134,0;-13.134,6.634,0;-12.134,6.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-14,13.134,0;-13,13.134,0;-6,-1.2321,0;-6,-2.2321,0;-13,12.134,0;-14,12.134,0;-13.134,5.634,0;-12.134,5.634,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-7,-1.2321,0;-7,-2.2321,0;-13.134,4.634,0;-12.134,4.634,0;-19.5,-.366,0;-19.5,-1.366,0;-18.5,-1.366,0;-18.5,-.366,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-20.75,-.433,0;-20.75,-1.299,0;-16.067,.384,0;

Duplicates ChEBI190209_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p0.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	CRKRLIRLVPHMPG-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.94
logP	11.0808
PSA	144.19
MR	204.964
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.82494
PM7_Total_Energy_ev	-8463.53379
PM7_Electronic_Energy_ev	-106584.7049
PM7_Dipole_Debye	1.53027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	701.91
PM7_COSMO_Volue_cubic_ang	1050.63
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	2.8843284102505953
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC)CC=CCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-14-,18-17-/t37-/m1/s1
AuxInfo	1/1/N:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,22,24,28,30,33,34,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,22,24,28,30,33,34,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,44,43,45,47,48,46,49/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23s27;s24;s25;s26;s28s31;s30s32;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s40;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.5,9.134,0;-12.634,8.634,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-13.5,15.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,10.134,0;-12.634,7.634,0;-10,-1.7321,0;-12.634,1.634,0;-13.5,14.134,0;-5,-1.7321,0;-13.5,11.134,0;-12.634,6.634,0;-9,-1.7321,0;-12.634,2.634,0;-13.5,13.134,0;-6,-1.7321,0;-13.5,12.134,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.634,4.634,0;-19.5,-.866,0;-18.5,-.866,0;-12.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-20.5,-.866,0;-11.5,-2.5981,0;-11.768,.134,0;-16.5,-1.866,0;-16.5,.134,0;-11.5,-.866,0;-13.5,.134,0;-17.5,-.866,0;-15.5,-.866,0;-16.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-13.933,8.884,0;-12.201,8.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,15.134,0;-14,15.134,0;-13.5,15.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13,10.134,0;-14,10.134,0;-13.134,7.634,0;-12.134,7.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-14,14.134,0;-13,14.134,0;-5,-1.2321,0;-5,-2.2321,0;-13,11.134,0;-14,11.134,0;-13.134,6.634,0;-12.134,6.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-14,13.134,0;-13,13.134,0;-6,-1.2321,0;-6,-2.2321,0;-13,12.134,0;-14,12.134,0;-13.134,5.634,0;-12.134,5.634,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-7,-1.2321,0;-7,-2.2321,0;-13.134,4.634,0;-12.134,4.634,0;-19.5,-.366,0;-19.5,-1.366,0;-18.5,-1.366,0;-18.5,-.366,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-20.75,-.433,0;-20.75,-1.299,0;-16.067,.384,0;
Duplicates	ChEBI190209_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p0.sdf