CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184838_s0_p0 (99528)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey DMGBBWOTWMOKSK-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 37

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.83

logP 10.2032

PSA 121.41

MR 205.152

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.23032

PM7_Total_Energy_ev -8463.00489

PM7_Electronic_Energy_ev -106040.74027

PM7_Dipole_Debye 6.16678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 718.19

PM7_COSMO_Volue_cubic_ang 1028.18

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.6723014879546527

OPENEYE_Name [(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

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

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

InChI 1/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h7,9,12-15,18-19,37H,5-6,8,10-11,16-17,20-36H2,1-4H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h7,9,12-15,18-19,37H,5-6,8,10-11,16-17,20-36H2,1-4H3,(H,43,44)/b9-7-,14-12-,15-13-,19-18-/t37-/m0/s1

AuxInfo 1/1/N:11,12,13,14,17,23,5,25,3,19,15,7,1,8,2,20,16,4,6,18,26,24,30,29,34,33,31,32,27,28,21,22,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(3,4)(43,44)/F:11,12,13,14,17,23,5,25,3,19,15,7,1,8,2,20,16,4,6,18,26,24,30,29,34,33,31,32,27,28,21,22,35,36,37,38,39,9,10,40,41,42,44,43,45,47,48,46,49/E:(3,4)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29s32;s30s31;;s35;;;s37s38;s13s14s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s44;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;5.7321,-20.1244,0;6.5981,-19.6244,0;6.5981,-11.6244,0;4,-10.3923,0;-1.5,4.3301,0;5.7321,-24.1244,0;-.0981,-9.2942,0;-1.5981,-10.1603,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;5.7321,-21.1244,0;6.5981,-18.6244,0;6.5981,-12.6244,0;3.5,-9.5263,0;5.7321,-23.1244,0;1,-5.1962,0;5.7321,-22.1244,0;6.5981,-17.6244,0;6.5981,-13.6244,0;3,-8.6603,0;1.5,-6.0622,0;6.5981,-16.6244,0;6.5981,-14.6244,0;2.5,-7.7942,0;2,-6.9282,0;6.5981,-15.6244,0;-.0981,-11.0263,0;.4019,-11.8923,0;4.866,-11.6244,0;3.134,-12.6244,0;4,-12.1244,0;-.5981,-10.1603,0;7.4641,-11.1244,0;5,-10.3923,0;.5359,-14.1244,0;1.9019,-14.4904,0;5.7321,-11.1244,0;3.5,-11.2583,0;.9019,-12.7583,0;2.2679,-13.1244,0;1.4019,-13.6244,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;5.299,-19.8744,0;7.0311,-19.8744,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;6.2321,-24.1244,0;5.2321,-24.1244,0;5.7321,-24.6244,0;.3349,-9.5442,0;-.5311,-9.0442,0;.1519,-8.8612,0;-1.5981,-9.6603,0;-1.5981,-10.6603,0;-2.0981,-10.1603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;6.2321,-21.1244,0;5.2321,-21.1244,0;6.0981,-18.6244,0;7.0981,-18.6244,0;7.0981,-12.6244,0;6.0981,-12.6244,0;3.933,-9.2763,0;3.067,-9.7763,0;5.2321,-23.1244,0;6.2321,-23.1244,0;.567,-5.4462,0;1.433,-4.9462,0;6.2321,-22.1244,0;5.2321,-22.1244,0;6.0981,-17.6244,0;7.0981,-17.6244,0;7.0981,-13.6244,0;6.0981,-13.6244,0;3.433,-8.4103,0;2.567,-8.9103,0;1.067,-6.3122,0;1.933,-5.8122,0;6.0981,-16.6244,0;7.0981,-16.6244,0;7.0981,-14.6244,0;6.0981,-14.6244,0;2.933,-7.5442,0;2.067,-8.0442,0;1.567,-7.1782,0;2.433,-6.6782,0;6.0981,-15.6244,0;7.0981,-15.6244,0;.3349,-10.7763,0;-.5311,-11.2763,0;-.0311,-12.1423,0;.8349,-11.6423,0;5.116,-12.0574,0;4.616,-11.1913,0;2.884,-12.1913,0;3.384,-13.0574,0;4.25,-12.5574,0;1.6519,-14.9234,0;

Duplicates ChEBI184838_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p0.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	DMGBBWOTWMOKSK-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	37
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.83
logP	10.2032
PSA	121.41
MR	205.152
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.23032
PM7_Total_Energy_ev	-8463.00489
PM7_Electronic_Energy_ev	-106040.74027
PM7_Dipole_Debye	6.16678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	718.19
PM7_COSMO_Volue_cubic_ang	1028.18
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.6723014879546527
OPENEYE_Name	[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN(C)C)CC=CCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN(C)C)O
InChI	1/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h7,9,12-15,18-19,37H,5-6,8,10-11,16-17,20-36H2,1-4H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h7,9,12-15,18-19,37H,5-6,8,10-11,16-17,20-36H2,1-4H3,(H,43,44)/b9-7-,14-12-,15-13-,19-18-/t37-/m0/s1
AuxInfo	1/1/N:11,12,13,14,17,23,5,25,3,19,15,7,1,8,2,20,16,4,6,18,26,24,30,29,34,33,31,32,27,28,21,22,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(3,4)(43,44)/F:11,12,13,14,17,23,5,25,3,19,15,7,1,8,2,20,16,4,6,18,26,24,30,29,34,33,31,32,27,28,21,22,35,36,37,38,39,9,10,40,41,42,44,43,45,47,48,46,49/E:(3,4)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29s32;s30s31;;s35;;;s37s38;s13s14s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s44;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;5.7321,-20.1244,0;6.5981,-19.6244,0;6.5981,-11.6244,0;4,-10.3923,0;-1.5,4.3301,0;5.7321,-24.1244,0;-.0981,-9.2942,0;-1.5981,-10.1603,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;5.7321,-21.1244,0;6.5981,-18.6244,0;6.5981,-12.6244,0;3.5,-9.5263,0;5.7321,-23.1244,0;1,-5.1962,0;5.7321,-22.1244,0;6.5981,-17.6244,0;6.5981,-13.6244,0;3,-8.6603,0;1.5,-6.0622,0;6.5981,-16.6244,0;6.5981,-14.6244,0;2.5,-7.7942,0;2,-6.9282,0;6.5981,-15.6244,0;-.0981,-11.0263,0;.4019,-11.8923,0;4.866,-11.6244,0;3.134,-12.6244,0;4,-12.1244,0;-.5981,-10.1603,0;7.4641,-11.1244,0;5,-10.3923,0;.5359,-14.1244,0;1.9019,-14.4904,0;5.7321,-11.1244,0;3.5,-11.2583,0;.9019,-12.7583,0;2.2679,-13.1244,0;1.4019,-13.6244,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;5.299,-19.8744,0;7.0311,-19.8744,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;6.2321,-24.1244,0;5.2321,-24.1244,0;5.7321,-24.6244,0;.3349,-9.5442,0;-.5311,-9.0442,0;.1519,-8.8612,0;-1.5981,-9.6603,0;-1.5981,-10.6603,0;-2.0981,-10.1603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;6.2321,-21.1244,0;5.2321,-21.1244,0;6.0981,-18.6244,0;7.0981,-18.6244,0;7.0981,-12.6244,0;6.0981,-12.6244,0;3.933,-9.2763,0;3.067,-9.7763,0;5.2321,-23.1244,0;6.2321,-23.1244,0;.567,-5.4462,0;1.433,-4.9462,0;6.2321,-22.1244,0;5.2321,-22.1244,0;6.0981,-17.6244,0;7.0981,-17.6244,0;7.0981,-13.6244,0;6.0981,-13.6244,0;3.433,-8.4103,0;2.567,-8.9103,0;1.067,-6.3122,0;1.933,-5.8122,0;6.0981,-16.6244,0;7.0981,-16.6244,0;7.0981,-14.6244,0;6.0981,-14.6244,0;2.933,-7.5442,0;2.067,-8.0442,0;1.567,-7.1782,0;2.433,-6.6782,0;6.0981,-15.6244,0;7.0981,-15.6244,0;.3349,-10.7763,0;-.5311,-11.2763,0;-.0311,-12.1423,0;.8349,-11.6423,0;5.116,-12.0574,0;4.616,-11.1913,0;2.884,-12.1913,0;3.384,-13.0574,0;4.25,-12.5574,0;1.6519,-14.9234,0;
Duplicates	ChEBI184838_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p0.sdf