CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184812_s0_p0 (99505)

Formula C₃₈H₆₆NO₈P

MW 695.92

InChIKey ZDQDKSUHVALMDF-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.8

logP 10.0279

PSA 130.2

MR 199.777

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.81248

PM7_Total_Energy_ev -8285.54039

PM7_Electronic_Energy_ev -97764.26364

PM7_Dipole_Debye 1.98594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 702.82

PM7_COSMO_Volue_cubic_ang 960.52

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.662186848137536

OPENEYE_Name [(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C38H66NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h6,8,11-14,17-18,21-22,36,39H,4-5,7,9-10,15-16,19-20,23-35H2,1-3H3,(H,42,43)/f/h42H

InChI_3D 1S/C38H66NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h6,8,11-14,17-18,21-22,36,39H,4-5,7,9-10,15-16,19-20,23-35H2,1-3H3,(H,42,43)/b8-6-,13-11-,14-12-,18-17-,22-21-/t36-/m0/s1

AuxInfo 1/1/N:13,14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,34,35,36,37,38,11,12,39,40,41,42,43,44,46,47,45,48/E:(42,43)/F:13,14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,34,35,36,37,38,11,12,39,40,41,43,42,44,46,47,45,48/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s20;s21s25;s22;s23s26;s24;s28;s30;s31s32;;s34;;;s36s37;s15s34;d11;d12;;;s11s36;s12s38;s35;s37;d42s43s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;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;s39;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;6.5,-5.6699,0;5.634,-5.1699,0;4,5.1962,0;5.634,2.8301,0;-2,-3.4641,0;6.5,-9.6699,0;10.366,-.1699,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;6.5,-6.6699,0;5.634,-4.1699,0;3,5.1962,0;5.634,1.8301,0;6.5,-8.6699,0;1,5.1962,0;6.5,-7.6699,0;5.634,-3.1699,0;2,5.1962,0;5.634,.8301,0;5.634,-2.1699,0;5.634,-.1699,0;5.634,-1.1699,0;9.5,1.3301,0;9.5,2.3301,0;5.5,4.3301,0;7.5,4.3301,0;6.5,4.3301,0;9.5,.3301,0;4.5,6.0622,0;4.768,3.3301,0;10.5,4.3301,0;9.5,5.3301,0;4.5,4.3301,0;6.5,3.3301,0;9.5,3.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;6.933,-5.4199,0;5.201,-5.4199,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;6,-9.6699,0;7,-9.6699,0;6.5,-10.1699,0;10.116,-.6029,0;10.616,.2631,0;10.799,-.4199,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;6,-6.6699,0;7,-6.6699,0;6.134,-4.1699,0;5.134,-4.1699,0;3,5.6962,0;3,4.6962,0;5.134,1.8301,0;6.134,1.8301,0;7,-8.6699,0;6,-8.6699,0;1,4.6962,0;1,5.6962,0;6,-7.6699,0;7,-7.6699,0;6.134,-3.1699,0;5.134,-3.1699,0;2,5.6962,0;2,4.6962,0;5.134,.8301,0;6.134,.8301,0;6.134,-2.1699,0;5.134,-2.1699,0;5.134,-.1699,0;6.134,-.1699,0;6.134,-1.1699,0;5.134,-1.1699,0;9,1.3301,0;10,1.3301,0;10,2.3301,0;9,2.3301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;6.5,4.8301,0;9.067,.0801,0;9.933,5.5801,0;

Duplicates ChEBI184812_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p0.sdf

Formula	C₃₈H₆₆NO₈P
MW	695.92
InChIKey	ZDQDKSUHVALMDF-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.8
logP	10.0279
PSA	130.2
MR	199.777
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.81248
PM7_Total_Energy_ev	-8285.54039
PM7_Electronic_Energy_ev	-97764.26364
PM7_Dipole_Debye	1.98594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	702.82
PM7_COSMO_Volue_cubic_ang	960.52
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.662186848137536
OPENEYE_Name	[(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C38H66NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h6,8,11-14,17-18,21-22,36,39H,4-5,7,9-10,15-16,19-20,23-35H2,1-3H3,(H,42,43)/f/h42H
InChI_3D	1S/C38H66NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h6,8,11-14,17-18,21-22,36,39H,4-5,7,9-10,15-16,19-20,23-35H2,1-3H3,(H,42,43)/b8-6-,13-11-,14-12-,18-17-,22-21-/t36-/m0/s1
AuxInfo	1/1/N:13,14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,34,35,36,37,38,11,12,39,40,41,42,43,44,46,47,45,48/E:(42,43)/F:13,14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,8,31,20,33,26,32,29,30,23,24,34,35,36,37,38,11,12,39,40,41,43,42,44,46,47,45,48/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s20;s21s25;s22;s23s26;s24;s28;s30;s31s32;;s34;;;s36s37;s15s34;d11;d12;;;s11s36;s12s38;s35;s37;d42s43s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;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;s39;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;6.5,-5.6699,0;5.634,-5.1699,0;4,5.1962,0;5.634,2.8301,0;-2,-3.4641,0;6.5,-9.6699,0;10.366,-.1699,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;6.5,-6.6699,0;5.634,-4.1699,0;3,5.1962,0;5.634,1.8301,0;6.5,-8.6699,0;1,5.1962,0;6.5,-7.6699,0;5.634,-3.1699,0;2,5.1962,0;5.634,.8301,0;5.634,-2.1699,0;5.634,-.1699,0;5.634,-1.1699,0;9.5,1.3301,0;9.5,2.3301,0;5.5,4.3301,0;7.5,4.3301,0;6.5,4.3301,0;9.5,.3301,0;4.5,6.0622,0;4.768,3.3301,0;10.5,4.3301,0;9.5,5.3301,0;4.5,4.3301,0;6.5,3.3301,0;9.5,3.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;6.933,-5.4199,0;5.201,-5.4199,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;6,-9.6699,0;7,-9.6699,0;6.5,-10.1699,0;10.116,-.6029,0;10.616,.2631,0;10.799,-.4199,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;6,-6.6699,0;7,-6.6699,0;6.134,-4.1699,0;5.134,-4.1699,0;3,5.6962,0;3,4.6962,0;5.134,1.8301,0;6.134,1.8301,0;7,-8.6699,0;6,-8.6699,0;1,4.6962,0;1,5.6962,0;6,-7.6699,0;7,-7.6699,0;6.134,-3.1699,0;5.134,-3.1699,0;2,5.6962,0;2,4.6962,0;5.134,.8301,0;6.134,.8301,0;6.134,-2.1699,0;5.134,-2.1699,0;5.134,-.1699,0;6.134,-.1699,0;6.134,-1.1699,0;5.134,-1.1699,0;9,1.3301,0;10,1.3301,0;10,2.3301,0;9,2.3301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;6.5,4.8301,0;9.067,.0801,0;9.933,5.5801,0;
Duplicates	ChEBI184812_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p0.sdf