CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180060_s0_p7 (95989)

Formula C₄₄H₇₅NO₁₀P

MW 809.05

InChIKey HYSJVOJQELGYMR-KHBJPTFFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 133

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 43

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.85

logP 10.4533

PSA 183.11

MR 231.554

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -604.48101

PM7_Total_Energy_ev -9738.10518

PM7_Electronic_Energy_ev -123189.58355

PM7_Dipole_Debye 32.46591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.278

PM7_LUMO_Energy_ev 1.909

PM7_COSMO_Area_square_ang 793.89

PM7_COSMO_Volue_cubic_ang 1143.25

PM7_Electron_Affinity_ev -1.909

PM7_Ionization_Energy_ev 6.278

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -2.1845

PM7_Electronigativity_ev 2.1845

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 0.5828802064248199

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,26,28,40-41H,3-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H75NO10P/h45H/q-1

InChI_3D 1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,26,28,40-41H,3-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b13-11-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1

AuxInfo 1/1/N:15,14,26,25,34,33,29,28,21,20,9,8,5,4,18,17,6,2,10,22,1,30,35,16,37,3,39,7,38,19,36,27,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24s27;s25s28;s26s29;s30;s31;s35;s36;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s45;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;6,16.732,0;6,14.7321,0;-.5,2.5981,0;-3,-1.7321,0;5.134,17.232,0;6.866,14.2321,0;6.866,4.2321,0;4.5,2.5981,0;7,-4.2679,0;-.5,-6.0622,0;5.134,22.232,0;-.5,.866,0;-1.5,-.866,0;6,15.7321,0;.5,2.5981,0;-2.5,-2.5981,0;5.134,18.232,0;6.866,13.2321,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;5.134,21.232,0;1.5,2.5981,0;-2,-3.4641,0;5.134,19.232,0;6.866,12.2321,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;5.134,20.232,0;6.866,11.2321,0;6.866,7.2321,0;6.866,10.2321,0;6.866,8.2321,0;6.866,9.2321,0;6,-3.2679,0;6,2.7321,0;6,.7321,0;6,-4.2679,0;6,1.7321,0;6,-5.2679,0;7.7321,3.7321,0;5,3.4641,0;7.5,-3.4019,0;5,-1.2679,0;7.5,-5.134,0;7,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-2.2679,0;6,-.2679,0;6,-1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;6.433,16.982,0;5.567,14.4821,0;-.75,3.0311,0;-3.5,-1.7321,0;4.701,16.982,0;7.299,14.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;5.634,22.232,0;4.634,22.232,0;5.134,22.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;5.5,15.7321,0;6.5,15.7321,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;5.634,18.232,0;4.634,18.232,0;6.366,13.2321,0;7.366,13.2321,0;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;4.634,21.232,0;5.634,21.232,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;5.634,19.232,0;4.634,19.232,0;6.366,12.2321,0;7.366,12.2321,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;4.634,20.232,0;5.634,20.232,0;6.366,11.2321,0;7.366,11.2321,0;7.366,7.2321,0;6.366,7.2321,0;6.366,10.2321,0;7.366,10.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,9.2321,0;7.366,9.2321,0;6.5,-3.2679,0;5.5,-3.2679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;5.5,-4.2679,0;6.5,1.7321,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;

Duplicates ChEBI180060_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p7.sdf

Formula	C₄₄H₇₅NO₁₀P
MW	809.05
InChIKey	HYSJVOJQELGYMR-KHBJPTFFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	133
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	43
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.85
logP	10.4533
PSA	183.11
MR	231.554
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-604.48101
PM7_Total_Energy_ev	-9738.10518
PM7_Electronic_Energy_ev	-123189.58355
PM7_Dipole_Debye	32.46591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.278
PM7_LUMO_Energy_ev	1.909
PM7_COSMO_Area_square_ang	793.89
PM7_COSMO_Volue_cubic_ang	1143.25
PM7_Electron_Affinity_ev	-1.909
PM7_Ionization_Energy_ev	6.278
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-2.1845
PM7_Electronigativity_ev	2.1845
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	0.5828802064248199
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,26,28,40-41H,3-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H75NO10P/h45H/q-1
InChI_3D	1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,26,28,40-41H,3-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b13-11-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1
AuxInfo	1/1/N:15,14,26,25,34,33,29,28,21,20,9,8,5,4,18,17,6,2,10,22,1,30,35,16,37,3,39,7,38,19,36,27,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24s27;s25s28;s26s29;s30;s31;s35;s36;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s45;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;6,16.732,0;6,14.7321,0;-.5,2.5981,0;-3,-1.7321,0;5.134,17.232,0;6.866,14.2321,0;6.866,4.2321,0;4.5,2.5981,0;7,-4.2679,0;-.5,-6.0622,0;5.134,22.232,0;-.5,.866,0;-1.5,-.866,0;6,15.7321,0;.5,2.5981,0;-2.5,-2.5981,0;5.134,18.232,0;6.866,13.2321,0;6.866,5.2321,0;3.5,2.5981,0;-1,-5.1962,0;5.134,21.232,0;1.5,2.5981,0;-2,-3.4641,0;5.134,19.232,0;6.866,12.2321,0;6.866,6.2321,0;2.5,2.5981,0;-1.5,-4.3301,0;5.134,20.232,0;6.866,11.2321,0;6.866,7.2321,0;6.866,10.2321,0;6.866,8.2321,0;6.866,9.2321,0;6,-3.2679,0;6,2.7321,0;6,.7321,0;6,-4.2679,0;6,1.7321,0;6,-5.2679,0;7.7321,3.7321,0;5,3.4641,0;7.5,-3.4019,0;5,-1.2679,0;7.5,-5.134,0;7,-1.2679,0;6,3.7321,0;5,1.7321,0;6,-2.2679,0;6,-.2679,0;6,-1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;6.433,16.982,0;5.567,14.4821,0;-.75,3.0311,0;-3.5,-1.7321,0;4.701,16.982,0;7.299,14.4821,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;5.634,22.232,0;4.634,22.232,0;5.134,22.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;5.5,15.7321,0;6.5,15.7321,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;5.634,18.232,0;4.634,18.232,0;6.366,13.2321,0;7.366,13.2321,0;7.366,5.2321,0;6.366,5.2321,0;3.5,3.0981,0;3.5,2.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;4.634,21.232,0;5.634,21.232,0;1.5,2.0981,0;1.5,3.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;5.634,19.232,0;4.634,19.232,0;6.366,12.2321,0;7.366,12.2321,0;7.366,6.2321,0;6.366,6.2321,0;2.5,3.0981,0;2.5,2.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;4.634,20.232,0;5.634,20.232,0;6.366,11.2321,0;7.366,11.2321,0;7.366,7.2321,0;6.366,7.2321,0;6.366,10.2321,0;7.366,10.2321,0;7.366,8.2321,0;6.366,8.2321,0;6.366,9.2321,0;7.366,9.2321,0;6.5,-3.2679,0;5.5,-3.2679,0;6.5,2.7321,0;5.5,2.7321,0;5.5,.7321,0;6.5,.7321,0;5.5,-4.2679,0;6.5,1.7321,0;5.5,-5.2679,0;6.5,-5.2679,0;6,-5.7679,0;
Duplicates	ChEBI180060_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p7.sdf