CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182029_s0_p0 (97328)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey BMBUWKNHXZNMFT-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 -473.91029

PM7_Total_Energy_ev -8463.58309

PM7_Electronic_Energy_ev -105194.38334

PM7_Dipole_Debye 3.15298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 719.15

PM7_COSMO_Volue_cubic_ang 1013.22

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 2.7923457458563536

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

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

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

InChI 1/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/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/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/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:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,24,22,30,28,34,33,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,24,22,30,28,34,33,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,44,43,45,47,48,46,49/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;s28s32;s30s31;;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;-12.5,-11.866,0;-13.366,-11.366,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-17.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,-12.866,0;-13.366,-10.366,0;-13.366,-4.366,0;-10,-1.7321,0;-12.5,-16.866,0;-5,-1.7321,0;-12.5,-13.866,0;-13.366,-9.366,0;-13.366,-5.366,0;-9,-1.7321,0;-12.5,-15.866,0;-6,-1.7321,0;-12.5,-14.866,0;-13.366,-8.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-7.366,0;-9.5,2.134,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.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;-12.067,-11.616,0;-13.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-17.866,0;-12,-17.866,0;-12.5,-18.366,0;-.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,-12.866,0;-12,-12.866,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12,-16.866,0;-13,-16.866,0;-5,-1.2321,0;-5,-2.2321,0;-13,-13.866,0;-12,-13.866,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12,-15.866,0;-13,-15.866,0;-6,-1.2321,0;-6,-2.2321,0;-13,-14.866,0;-12,-14.866,0;-12.866,-8.366,0;-13.866,-8.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-7.366,0;-13.866,-7.366,0;-9.5,1.634,0;-9.5,2.634,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-13.75,2.567,0;

Duplicates ChEBI182029_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182029_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182029_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182029_s0_p0.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	BMBUWKNHXZNMFT-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	-473.91029
PM7_Total_Energy_ev	-8463.58309
PM7_Electronic_Energy_ev	-105194.38334
PM7_Dipole_Debye	3.15298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	719.15
PM7_COSMO_Volue_cubic_ang	1013.22
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	2.7923457458563536
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CC=CCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/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/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/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:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,24,22,30,28,34,33,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,24,22,30,28,34,33,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,44,43,45,47,48,46,49/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;s28s32;s30s31;;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;-12.5,-11.866,0;-13.366,-11.366,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-17.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,-12.866,0;-13.366,-10.366,0;-13.366,-4.366,0;-10,-1.7321,0;-12.5,-16.866,0;-5,-1.7321,0;-12.5,-13.866,0;-13.366,-9.366,0;-13.366,-5.366,0;-9,-1.7321,0;-12.5,-15.866,0;-6,-1.7321,0;-12.5,-14.866,0;-13.366,-8.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-7.366,0;-9.5,2.134,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.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;-12.067,-11.616,0;-13.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-17.866,0;-12,-17.866,0;-12.5,-18.366,0;-.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,-12.866,0;-12,-12.866,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12,-16.866,0;-13,-16.866,0;-5,-1.2321,0;-5,-2.2321,0;-13,-13.866,0;-12,-13.866,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-12,-15.866,0;-13,-15.866,0;-6,-1.2321,0;-6,-2.2321,0;-13,-14.866,0;-12,-14.866,0;-12.866,-8.366,0;-13.866,-8.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-7.366,0;-13.866,-7.366,0;-9.5,1.634,0;-9.5,2.634,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-13.75,2.567,0;
Duplicates	ChEBI182029_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182029_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182029_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182029_s0_p0.sdf