CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184812_s0_p7 (99506)

Formula C₃₈H₆₆NO₈P

MW 695.92

InChIKey ZDQDKSUHVALMDF-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 114

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 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.13

logP 8.6108

PSA 134.78

MR 201.035

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.26785

PM7_Total_Energy_ev -8284.98337

PM7_Electronic_Energy_ev -102647.73313

PM7_Dipole_Debye 8.90245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev 0.616

PM7_COSMO_Area_square_ang 675.61

PM7_COSMO_Volue_cubic_ang 949.08

PM7_Electron_Affinity_ev -0.616

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 9.539

PM7_Global_Hardness_ev 4.7695

PM7_Global_Softness_ev 0.2096655833944858

PM7_Chemical_Potential_ev -4.1535

PM7_Electronigativity_ev 4.1535

PM7_Back_Donation_Energy_ev -1.192375

PM7_Electrophilicity_ev 1.808529431806269

OPENEYE_Name 2-(methylammonio)ethyl [(2~{S})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)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/h39H

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)/p+1/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:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.5,14.3301,0;8.634,13.8301,0;7,3.4641,0;8.634,5.8301,0;-2,-3.4641,0;9.5,18.3301,0;17.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,15.3301,0;8.634,12.8301,0;6,3.4641,0;8.634,6.8301,0;9.5,17.3301,0;4,3.4641,0;9.5,16.3301,0;8.634,11.8301,0;5,3.4641,0;8.634,7.8301,0;8.634,10.8301,0;8.634,8.8301,0;8.634,9.8301,0;15.5,4.3301,0;14.5,4.3301,0;8.5,4.3301,0;10.5,4.3301,0;9.5,4.3301,0;16.5,4.3301,0;7.5,2.5981,0;7.7679,5.3301,0;12.5,5.3301,0;12.5,3.3301,0;7.5,4.3301,0;9.5,5.3301,0;13.5,4.3301,0;11.5,4.3301,0;12.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;9.933,14.0801,0;8.201,14.0801,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,18.3301,0;10,18.3301,0;9.5,18.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,3.9641,0;3,2.9641,0;9,15.3301,0;10,15.3301,0;9.134,12.8301,0;8.134,12.8301,0;6,2.9641,0;6,3.9641,0;8.134,6.8301,0;9.134,6.8301,0;10,17.3301,0;9,17.3301,0;4,3.9641,0;4,2.9641,0;9,16.3301,0;10,16.3301,0;9.134,11.8301,0;8.134,11.8301,0;5,2.9641,0;5,3.9641,0;8.134,7.8301,0;9.134,7.8301,0;9.134,10.8301,0;8.134,10.8301,0;8.134,8.8301,0;9.134,8.8301,0;9.134,9.8301,0;8.134,9.8301,0;15.5,4.8301,0;15.5,3.8301,0;14.5,3.8301,0;14.5,4.8301,0;8.5,3.8301,0;8.5,4.8301,0;10.5,4.8301,0;10.5,3.8301,0;9.5,3.8301,0;16.5,3.8301,0;16.5,4.8301,0;

Duplicates ChEBI184812_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p7.sdf

Formula	C₃₈H₆₆NO₈P
MW	695.92
InChIKey	ZDQDKSUHVALMDF-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	114
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	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.13
logP	8.6108
PSA	134.78
MR	201.035
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.26785
PM7_Total_Energy_ev	-8284.98337
PM7_Electronic_Energy_ev	-102647.73313
PM7_Dipole_Debye	8.90245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	0.616
PM7_COSMO_Area_square_ang	675.61
PM7_COSMO_Volue_cubic_ang	949.08
PM7_Electron_Affinity_ev	-0.616
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	9.539
PM7_Global_Hardness_ev	4.7695
PM7_Global_Softness_ev	0.2096655833944858
PM7_Chemical_Potential_ev	-4.1535
PM7_Electronigativity_ev	4.1535
PM7_Back_Donation_Energy_ev	-1.192375
PM7_Electrophilicity_ev	1.808529431806269
OPENEYE_Name	2-(methylammonio)ethyl [(2~{S})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)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/h39H
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)/p+1/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:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.5,14.3301,0;8.634,13.8301,0;7,3.4641,0;8.634,5.8301,0;-2,-3.4641,0;9.5,18.3301,0;17.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,15.3301,0;8.634,12.8301,0;6,3.4641,0;8.634,6.8301,0;9.5,17.3301,0;4,3.4641,0;9.5,16.3301,0;8.634,11.8301,0;5,3.4641,0;8.634,7.8301,0;8.634,10.8301,0;8.634,8.8301,0;8.634,9.8301,0;15.5,4.3301,0;14.5,4.3301,0;8.5,4.3301,0;10.5,4.3301,0;9.5,4.3301,0;16.5,4.3301,0;7.5,2.5981,0;7.7679,5.3301,0;12.5,5.3301,0;12.5,3.3301,0;7.5,4.3301,0;9.5,5.3301,0;13.5,4.3301,0;11.5,4.3301,0;12.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;9.933,14.0801,0;8.201,14.0801,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,18.3301,0;10,18.3301,0;9.5,18.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,3.9641,0;3,2.9641,0;9,15.3301,0;10,15.3301,0;9.134,12.8301,0;8.134,12.8301,0;6,2.9641,0;6,3.9641,0;8.134,6.8301,0;9.134,6.8301,0;10,17.3301,0;9,17.3301,0;4,3.9641,0;4,2.9641,0;9,16.3301,0;10,16.3301,0;9.134,11.8301,0;8.134,11.8301,0;5,2.9641,0;5,3.9641,0;8.134,7.8301,0;9.134,7.8301,0;9.134,10.8301,0;8.134,10.8301,0;8.134,8.8301,0;9.134,8.8301,0;9.134,9.8301,0;8.134,9.8301,0;15.5,4.8301,0;15.5,3.8301,0;14.5,3.8301,0;14.5,4.8301,0;8.5,3.8301,0;8.5,4.8301,0;10.5,4.8301,0;10.5,3.8301,0;9.5,3.8301,0;16.5,3.8301,0;16.5,4.8301,0;
Duplicates	ChEBI184812_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184812_s0_p7.sdf