CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184838_s0_p7 (99529)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey DMGBBWOTWMOKSK-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 9.17

logP 8.7861

PSA 122.61

MR 206.41

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.63982

PM7_Total_Energy_ev -8462.06212

PM7_Electronic_Energy_ev -109753.5836

PM7_Dipole_Debye 12.67703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 680.92

PM7_COSMO_Volue_cubic_ang 998.64

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 1.9985523984442524

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

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[NH+](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)(OCC[NH+](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/h40H

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)/p+1/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:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,8.4019,0;-13.366,7.9019,0;-13.366,-.0981,0;-11,-1.732,0;-1.5,4.3301,0;-12.5,12.4019,0;-11.5,-9.5981,0;-12.5,-10.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,9.4019,0;-13.366,6.9019,0;-13.366,.9019,0;-10,-1.732,0;-12.5,11.4019,0;-5,-1.7321,0;-12.5,10.4019,0;-13.366,5.9019,0;-13.366,1.9019,0;-9,-1.732,0;-6,-1.7321,0;-13.366,4.9019,0;-13.366,2.9019,0;-8,-1.732,0;-7,-1.732,0;-13.366,3.9019,0;-12.5,-8.5981,0;-12.5,-7.5981,0;-12.5,-1.5981,0;-12.5,-3.5981,0;-12.5,-2.5981,0;-12.5,-9.5981,0;-14.2321,-.5981,0;-11.5,-.866,0;-11.5,-5.5981,0;-13.5,-5.5981,0;-12.5,-.5981,0;-11.5,-2.5981,0;-12.5,-6.5981,0;-12.5,-4.5981,0;-12.5,-5.5981,0;.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;-12.067,8.1519,0;-13.799,8.1519,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,12.4019,0;-12,12.4019,0;-12.5,12.9019,0;-11.5,-9.0981,0;-11.5,-10.0981,0;-11,-9.5981,0;-12,-10.5981,0;-13,-10.5981,0;-12.5,-11.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-2.2321,0;-4,-1.2321,0;-13,9.4019,0;-12,9.4019,0;-12.866,6.9019,0;-13.866,6.9019,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.232,0;-10,-2.232,0;-12,11.4019,0;-13,11.4019,0;-5,-2.2321,0;-5,-1.2321,0;-13,10.4019,0;-12,10.4019,0;-12.866,5.9019,0;-13.866,5.9019,0;-13.866,1.9019,0;-12.866,1.9019,0;-9,-1.232,0;-9,-2.232,0;-6,-2.2321,0;-6,-1.2321,0;-12.866,4.9019,0;-13.866,4.9019,0;-13.866,2.9019,0;-12.866,2.9019,0;-8,-1.232,0;-8,-2.232,0;-7,-2.232,0;-7,-1.232,0;-12.866,3.9019,0;-13.866,3.9019,0;-12,-8.5981,0;-13,-8.5981,0;-13,-7.5981,0;-12,-7.5981,0;-13,-1.5981,0;-12,-1.5981,0;-12,-3.5981,0;-13,-3.5981,0;-13,-2.5981,0;-13,-9.5981,0;

Duplicates ChEBI184838_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p7.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	DMGBBWOTWMOKSK-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	9.17
logP	8.7861
PSA	122.61
MR	206.41
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.63982
PM7_Total_Energy_ev	-8462.06212
PM7_Electronic_Energy_ev	-109753.5836
PM7_Dipole_Debye	12.67703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	680.92
PM7_COSMO_Volue_cubic_ang	998.64
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	1.9985523984442524
OPENEYE_Name	2-(dimethylammonio)ethyl [(2~{S})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[NH+](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)(OCC[NH+](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/h40H
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)/p+1/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:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,8.4019,0;-13.366,7.9019,0;-13.366,-.0981,0;-11,-1.732,0;-1.5,4.3301,0;-12.5,12.4019,0;-11.5,-9.5981,0;-12.5,-10.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,9.4019,0;-13.366,6.9019,0;-13.366,.9019,0;-10,-1.732,0;-12.5,11.4019,0;-5,-1.7321,0;-12.5,10.4019,0;-13.366,5.9019,0;-13.366,1.9019,0;-9,-1.732,0;-6,-1.7321,0;-13.366,4.9019,0;-13.366,2.9019,0;-8,-1.732,0;-7,-1.732,0;-13.366,3.9019,0;-12.5,-8.5981,0;-12.5,-7.5981,0;-12.5,-1.5981,0;-12.5,-3.5981,0;-12.5,-2.5981,0;-12.5,-9.5981,0;-14.2321,-.5981,0;-11.5,-.866,0;-11.5,-5.5981,0;-13.5,-5.5981,0;-12.5,-.5981,0;-11.5,-2.5981,0;-12.5,-6.5981,0;-12.5,-4.5981,0;-12.5,-5.5981,0;.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;-12.067,8.1519,0;-13.799,8.1519,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,12.4019,0;-12,12.4019,0;-12.5,12.9019,0;-11.5,-9.0981,0;-11.5,-10.0981,0;-11,-9.5981,0;-12,-10.5981,0;-13,-10.5981,0;-12.5,-11.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-2.2321,0;-4,-1.2321,0;-13,9.4019,0;-12,9.4019,0;-12.866,6.9019,0;-13.866,6.9019,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.232,0;-10,-2.232,0;-12,11.4019,0;-13,11.4019,0;-5,-2.2321,0;-5,-1.2321,0;-13,10.4019,0;-12,10.4019,0;-12.866,5.9019,0;-13.866,5.9019,0;-13.866,1.9019,0;-12.866,1.9019,0;-9,-1.232,0;-9,-2.232,0;-6,-2.2321,0;-6,-1.2321,0;-12.866,4.9019,0;-13.866,4.9019,0;-13.866,2.9019,0;-12.866,2.9019,0;-8,-1.232,0;-8,-2.232,0;-7,-2.232,0;-7,-1.232,0;-12.866,3.9019,0;-13.866,3.9019,0;-12,-8.5981,0;-13,-8.5981,0;-13,-7.5981,0;-12,-7.5981,0;-13,-1.5981,0;-12,-1.5981,0;-12,-3.5981,0;-13,-3.5981,0;-13,-2.5981,0;-13,-9.5981,0;
Duplicates	ChEBI184838_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184838_s0_p7.sdf