CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184621_s0_p7 (99322)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey AXZGNYXIKBTCLT-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

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 9.58

logP 8.7861

PSA 122.61

MR 206.41

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.98294

PM7_Total_Energy_ev -8462.67087

PM7_Electronic_Energy_ev -108235.78582

PM7_Dipole_Debye 9.70828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev 0.496

PM7_COSMO_Area_square_ang 674.25

PM7_COSMO_Volue_cubic_ang 1003.29

PM7_Electron_Affinity_ev -0.496

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -4.1315

PM7_Electronigativity_ev 4.1315

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 1.8443319556996218

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

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h7,9,13,15,18-19,22-23,37H,5-6,8,10-12,14,16-17,20-21,24-36H2,1-4H3,(H,43,44)/f/h40H

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

AuxInfo 1/1/N:11,12,13,14,18,22,7,26,5,28,16,30,3,32,1,34,15,2,4,17,33,6,8,31,19,29,23,27,24,25,20,21,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(3,4)(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s19;s20s23;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;;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;s40;/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;2,1.7321,0;7,1.7321,0;8.634,4.0981,0;-2,-3.4641,0;8.634,17.0981,0;16.5,1.5981,0;17.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,1.7321,0;6,1.7321,0;8.634,5.0981,0;8.634,16.0981,0;4,1.7321,0;5,1.7321,0;8.634,6.0981,0;8.634,15.0981,0;8.634,7.0981,0;8.634,14.0981,0;8.634,8.0981,0;8.634,13.0981,0;8.634,9.0981,0;8.634,12.0981,0;8.634,10.0981,0;8.634,11.0981,0;15.5,2.5981,0;14.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;16.5,2.5981,0;7.5,.866,0;7.7679,3.5981,0;12.5,3.5981,0;12.5,1.5981,0;7.5,2.5981,0;9.5,3.5981,0;13.5,2.5981,0;11.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;.25,-3.8971,0;1.75,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.134,17.0981,0;9.134,17.0981,0;8.634,17.5981,0;16,1.5981,0;17,1.5981,0;16.5,1.0981,0;17.5,3.0981,0;17.5,2.0981,0;18,2.5981,0;-.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;3,2.2321,0;3,1.2321,0;6,1.2321,0;6,2.2321,0;8.134,5.0981,0;9.134,5.0981,0;9.134,16.0981,0;8.134,16.0981,0;4,2.2321,0;4,1.2321,0;5,1.2321,0;5,2.2321,0;8.134,6.0981,0;9.134,6.0981,0;9.134,15.0981,0;8.134,15.0981,0;8.134,7.0981,0;9.134,7.0981,0;9.134,14.0981,0;8.134,14.0981,0;8.134,8.0981,0;9.134,8.0981,0;9.134,13.0981,0;8.134,13.0981,0;8.134,9.0981,0;9.134,9.0981,0;9.134,12.0981,0;8.134,12.0981,0;8.134,10.0981,0;9.134,10.0981,0;9.134,11.0981,0;8.134,11.0981,0;15.5,2.0981,0;15.5,3.0981,0;14.5,2.0981,0;14.5,3.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;9.5,2.0981,0;16.5,3.0981,0;

Duplicates ChEBI184621_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	AXZGNYXIKBTCLT-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
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	9.58
logP	8.7861
PSA	122.61
MR	206.41
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.98294
PM7_Total_Energy_ev	-8462.67087
PM7_Electronic_Energy_ev	-108235.78582
PM7_Dipole_Debye	9.70828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	0.496
PM7_COSMO_Area_square_ang	674.25
PM7_COSMO_Volue_cubic_ang	1003.29
PM7_Electron_Affinity_ev	-0.496
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-4.1315
PM7_Electronigativity_ev	4.1315
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	1.8443319556996218
OPENEYE_Name	2-(dimethylammonio)ethyl [(2~{S})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h7,9,13,15,18-19,22-23,37H,5-6,8,10-12,14,16-17,20-21,24-36H2,1-4H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h7,9,13,15,18-19,22-23,37H,5-6,8,10-12,14,16-17,20-21,24-36H2,1-4H3,(H,43,44)/p+1/b9-7-,15-13-,19-18-,23-22-/t37-/m0/s1
AuxInfo	1/1/N:11,12,13,14,18,22,7,26,5,28,16,30,3,32,1,34,15,2,4,17,33,6,8,31,19,29,23,27,24,25,20,21,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(3,4)(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s19;s20s23;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;;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;s40;/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;2,1.7321,0;7,1.7321,0;8.634,4.0981,0;-2,-3.4641,0;8.634,17.0981,0;16.5,1.5981,0;17.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,1.7321,0;6,1.7321,0;8.634,5.0981,0;8.634,16.0981,0;4,1.7321,0;5,1.7321,0;8.634,6.0981,0;8.634,15.0981,0;8.634,7.0981,0;8.634,14.0981,0;8.634,8.0981,0;8.634,13.0981,0;8.634,9.0981,0;8.634,12.0981,0;8.634,10.0981,0;8.634,11.0981,0;15.5,2.5981,0;14.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;16.5,2.5981,0;7.5,.866,0;7.7679,3.5981,0;12.5,3.5981,0;12.5,1.5981,0;7.5,2.5981,0;9.5,3.5981,0;13.5,2.5981,0;11.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;.25,-3.8971,0;1.75,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.134,17.0981,0;9.134,17.0981,0;8.634,17.5981,0;16,1.5981,0;17,1.5981,0;16.5,1.0981,0;17.5,3.0981,0;17.5,2.0981,0;18,2.5981,0;-.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;3,2.2321,0;3,1.2321,0;6,1.2321,0;6,2.2321,0;8.134,5.0981,0;9.134,5.0981,0;9.134,16.0981,0;8.134,16.0981,0;4,2.2321,0;4,1.2321,0;5,1.2321,0;5,2.2321,0;8.134,6.0981,0;9.134,6.0981,0;9.134,15.0981,0;8.134,15.0981,0;8.134,7.0981,0;9.134,7.0981,0;9.134,14.0981,0;8.134,14.0981,0;8.134,8.0981,0;9.134,8.0981,0;9.134,13.0981,0;8.134,13.0981,0;8.134,9.0981,0;9.134,9.0981,0;9.134,12.0981,0;8.134,12.0981,0;8.134,10.0981,0;9.134,10.0981,0;9.134,11.0981,0;8.134,11.0981,0;15.5,2.0981,0;15.5,3.0981,0;14.5,2.0981,0;14.5,3.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;9.5,2.0981,0;16.5,3.0981,0;
Duplicates	ChEBI184621_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.sdf