CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179086_s0_p7 (95132)

Formula C₃₉H₇₄NO₈P

MW 715.99

InChIKey QTOKXCZIKCAIQA-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 40

Unbranched_Chain 21

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 10.99

logP 10.1117

PSA 145.81

MR 207.169

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.92578

PM7_Total_Energy_ev -8517.84662

PM7_Electronic_Energy_ev -113772.31454

PM7_Dipole_Debye 6.85864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 659.11

PM7_COSMO_Volue_cubic_ang 1012.18

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 2.162251999789496

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-dodecanoyloxy-propyl] phosphate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/f/h40H

InChI_3D 1S/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/p+1/b13-11-,16-15-/t37-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,35,36,37,38,39,5,6,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30s31;;s35;;;s37s38;s35;d5;d6;;;s5s37;s6s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,4.9641,0;2,-5.1962,0;13.134,15.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,5.9641,0;1.5,-4.3301,0;13.134,14.9641,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;13.134,13.9641,0;2.5,2.5981,0;8.5,2.5981,0;13.134,7.9641,0;13.134,12.9641,0;3.5,2.5981,0;7.5,2.5981,0;13.134,8.9641,0;13.134,11.9641,0;4.5,2.5981,0;6.5,2.5981,0;13.134,9.9641,0;13.134,10.9641,0;5.5,2.5981,0;20,3.4641,0;19,3.4641,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;21,3.4641,0;12,1.7321,0;12.2679,4.4641,0;17,4.4641,0;17,2.4641,0;12,3.4641,0;14,4.4641,0;18,3.4641,0;16,3.4641,0;17,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,15.9641,0;13.634,15.9641,0;13.134,16.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,2.0981,0;10.5,3.0981,0;12.634,5.9641,0;13.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,14.9641,0;12.634,14.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,6.9641,0;13.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,13.9641,0;12.634,13.9641,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,7.9641,0;13.634,7.9641,0;13.634,12.9641,0;12.634,12.9641,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,8.9641,0;13.634,8.9641,0;13.634,11.9641,0;12.634,11.9641,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,9.9641,0;13.634,9.9641,0;13.634,10.9641,0;12.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;20,3.9641,0;20,2.9641,0;19,2.9641,0;19,3.9641,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;21,3.9641,0;21,2.9641,0;21.5,3.4641,0;

Duplicates ChEBI179086_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.sdf

Formula	C₃₉H₇₄NO₈P
MW	715.99
InChIKey	QTOKXCZIKCAIQA-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	40
Unbranched_Chain	21
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	10.99
logP	10.1117
PSA	145.81
MR	207.169
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.92578
PM7_Total_Energy_ev	-8517.84662
PM7_Electronic_Energy_ev	-113772.31454
PM7_Dipole_Debye	6.85864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	659.11
PM7_COSMO_Volue_cubic_ang	1012.18
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	2.162251999789496
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-dodecanoyloxy-propyl] phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/p+1/b13-11-,16-15-/t37-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,35,36,37,38,39,5,6,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30s31;;s35;;;s37s38;s35;d5;d6;;;s5s37;s6s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s7;s7;s7;s8;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,4.9641,0;2,-5.1962,0;13.134,15.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,5.9641,0;1.5,-4.3301,0;13.134,14.9641,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;13.134,13.9641,0;2.5,2.5981,0;8.5,2.5981,0;13.134,7.9641,0;13.134,12.9641,0;3.5,2.5981,0;7.5,2.5981,0;13.134,8.9641,0;13.134,11.9641,0;4.5,2.5981,0;6.5,2.5981,0;13.134,9.9641,0;13.134,10.9641,0;5.5,2.5981,0;20,3.4641,0;19,3.4641,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;21,3.4641,0;12,1.7321,0;12.2679,4.4641,0;17,4.4641,0;17,2.4641,0;12,3.4641,0;14,4.4641,0;18,3.4641,0;16,3.4641,0;17,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,15.9641,0;13.634,15.9641,0;13.134,16.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,2.0981,0;10.5,3.0981,0;12.634,5.9641,0;13.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,14.9641,0;12.634,14.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,6.9641,0;13.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,13.9641,0;12.634,13.9641,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,7.9641,0;13.634,7.9641,0;13.634,12.9641,0;12.634,12.9641,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,8.9641,0;13.634,8.9641,0;13.634,11.9641,0;12.634,11.9641,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,9.9641,0;13.634,9.9641,0;13.634,10.9641,0;12.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;20,3.9641,0;20,2.9641,0;19,2.9641,0;19,3.9641,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;21,3.9641,0;21,2.9641,0;21.5,3.4641,0;
Duplicates	ChEBI179086_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179086_s0_p7.sdf