CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190221_s0_p7 (104320)

Formula C₃₉H₇₈NO₈P

MW 720.02

InChIKey JRTZGTYHEHCHTM-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 42

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.71

logP 10.5597

PSA 145.81

MR 208.117

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.59208

PM7_Total_Energy_ev -8573.47391

PM7_Electronic_Energy_ev -98506.30953

PM7_Dipole_Debye 7.56371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 772.69

PM7_COSMO_Volue_cubic_ang 995.69

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 2.133546125754208

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hexadecanoyloxy-3-octadecanoyloxy-propyl] phosphate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/f/h40H

InChI_3D 1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/p+1/t37-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,33,30,29,25,26,21,22,17,18,13,14,9,10,5,6,35,36,37,38,39,1,2,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28;s29;s32s33;;s35;;;s37s38;s35;d1;d2;;;s1s37;s2s39;s36;s38;d43s44s47s48;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s40;s40;/rC:;-1.2321,2.5981,0;-14.2224,10.0981,0;-8.5,-14.7224,0;-.5,-.866,0;-2.0981,3.0981,0;-13.3564,9.5981,0;-8,-13.8564,0;-1,-1.7321,0;-2.9641,3.5981,0;-12.4904,9.0981,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-11.6244,8.5981,0;-7,-12.1244,0;-2,-3.4641,0;-4.6962,4.5981,0;-10.7583,8.0981,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-9.8923,7.5981,0;-6,-10.3923,0;-3,-5.1962,0;-6.4282,5.5981,0;-9.0263,7.0981,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;3.5,7.7942,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;1.134,5.6962,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;

Duplicates ChEBI190221_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190221_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190221_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190221_s0_p7.sdf

Formula	C₃₉H₇₈NO₈P
MW	720.02
InChIKey	JRTZGTYHEHCHTM-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	42
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.71
logP	10.5597
PSA	145.81
MR	208.117
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.59208
PM7_Total_Energy_ev	-8573.47391
PM7_Electronic_Energy_ev	-98506.30953
PM7_Dipole_Debye	7.56371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	772.69
PM7_COSMO_Volue_cubic_ang	995.69
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	2.133546125754208
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hexadecanoyloxy-3-octadecanoyloxy-propyl] phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/p+1/t37-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,33,30,29,25,26,21,22,17,18,13,14,9,10,5,6,35,36,37,38,39,1,2,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28;s29;s32s33;;s35;;;s37s38;s35;d1;d2;;;s1s37;s2s39;s36;s38;d43s44s47s48;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s40;s40;/rC:;-1.2321,2.5981,0;-14.2224,10.0981,0;-8.5,-14.7224,0;-.5,-.866,0;-2.0981,3.0981,0;-13.3564,9.5981,0;-8,-13.8564,0;-1,-1.7321,0;-2.9641,3.5981,0;-12.4904,9.0981,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-11.6244,8.5981,0;-7,-12.1244,0;-2,-3.4641,0;-4.6962,4.5981,0;-10.7583,8.0981,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-9.8923,7.5981,0;-6,-10.3923,0;-3,-5.1962,0;-6.4282,5.5981,0;-9.0263,7.0981,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;3.5,7.7942,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;1.134,5.6962,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;
Duplicates	ChEBI190221_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190221_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190221_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190221_s0_p7.sdf