CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184959_s0_p7 (99645)

Formula C₄₆H₆₉NO₁₀P

MW 827.03

InChIKey QDCHLYPCJVQPRW-BYFCPZAZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 129

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 40

Unbranched_Chain 21

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 5.57

logP 10.1135

PSA 183.11

MR 238.798

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.9814

PM7_Total_Energy_ev -9899.03122

PM7_Electronic_Energy_ev -137798.5954

PM7_Dipole_Debye 26.80101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.004

PM7_LUMO_Energy_ev 2.189

PM7_COSMO_Area_square_ang 680.8

PM7_COSMO_Volue_cubic_ang 1138.84

PM7_Electron_Affinity_ev -2.189

PM7_Ionization_Energy_ev 6.004

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -1.9075

PM7_Electronigativity_ev 1.9075

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 0.4441054863908214

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCC=CCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/fC46H69NO10P/h47H/q-1

InChI_3D 1S/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t42-,43+/m1/s1

AuxInfo 1/1/N:24,25,34,35,17,18,13,14,30,31,9,10,5,6,27,29,3,8,1,26,2,4,12,28,7,33,11,16,32,20,15,37,19,40,36,41,38,39,43,44,42,46,45,21,22,23,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21s36;s22;s37;s39s40;;;;s23s42;s43s44;s45;d21;d22;d23;;s23;;s21s43;s22s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s43;s44;s44;s45;s46;s47;s47;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;10.866,14.9641,0;1.5,2.5981,0;10.866,12.9641,0;-3,-1.7321,0;11.732,15.4641,0;2,3.4641,0;10,12.4641,0;-5,-1.7321,0;11.732,17.4641,0;4,3.4641,0;10,10.4641,0;-5.5,-2.5981,0;12.5981,17.9641,0;4.5,2.5981,0;9.134,9.9641,0;7.5,2.5981,0;9.134,4.9641,0;16,2.4641,0;-4.5,-4.3301,0;12.5981,19.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,13.9641,0;-4,-1.7321,0;11.732,16.4641,0;3,3.4641,0;10,11.4641,0;-5,-3.4641,0;12.5981,18.9641,0;5.5,2.5981,0;9.134,8.9641,0;6.5,2.5981,0;9.134,5.9641,0;9.134,7.9641,0;9.134,6.9641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;16,3.4641,0;10,3.4641,0;17,3.4641,0;8,1.7321,0;8.2679,4.4641,0;15.134,1.9641,0;13,4.4641,0;16.866,1.9641,0;13,2.4641,0;8,3.4641,0;10,4.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;10.433,15.2141,0;1.75,2.1651,0;11.299,12.7141,0;-2.75,-2.1651,0;12.1651,15.2141,0;1.75,3.8971,0;9.567,12.7141,0;-5.25,-1.299,0;11.299,17.7141,0;4.25,3.8971,0;10.433,10.2141,0;-6,-2.5981,0;13.0311,17.7141,0;4.25,2.1651,0;8.701,10.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,19.9641,0;13.0981,19.9641,0;12.5981,20.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,13.9641,0;10.366,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;11.232,16.4641,0;12.232,16.4641,0;3,2.9641,0;3,3.9641,0;10.5,11.4641,0;9.5,11.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,18.9641,0;13.0981,18.9641,0;5.5,3.0981,0;5.5,2.0981,0;9.634,8.9641,0;8.634,8.9641,0;6.5,2.0981,0;6.5,3.0981,0;8.634,5.9641,0;9.634,5.9641,0;9.634,7.9641,0;8.634,7.9641,0;8.634,6.9641,0;9.634,6.9641,0;15,2.9641,0;15,3.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;16,3.9641,0;10,2.9641,0;17,3.9641,0;17,2.9641,0;17.5,3.4641,0;

Duplicates ChEBI184959_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p7.sdf

Formula	C₄₆H₆₉NO₁₀P
MW	827.03
InChIKey	QDCHLYPCJVQPRW-BYFCPZAZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	129
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	40
Unbranched_Chain	21
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	5.57
logP	10.1135
PSA	183.11
MR	238.798
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.9814
PM7_Total_Energy_ev	-9899.03122
PM7_Electronic_Energy_ev	-137798.5954
PM7_Dipole_Debye	26.80101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.004
PM7_LUMO_Energy_ev	2.189
PM7_COSMO_Area_square_ang	680.8
PM7_COSMO_Volue_cubic_ang	1138.84
PM7_Electron_Affinity_ev	-2.189
PM7_Ionization_Energy_ev	6.004
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-1.9075
PM7_Electronigativity_ev	1.9075
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	0.4441054863908214
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/fC46H69NO10P/h47H/q-1
InChI_3D	1S/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t42-,43+/m1/s1
AuxInfo	1/1/N:24,25,34,35,17,18,13,14,30,31,9,10,5,6,27,29,3,8,1,26,2,4,12,28,7,33,11,16,32,20,15,37,19,40,36,41,38,39,43,44,42,46,45,21,22,23,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21s36;s22;s37;s39s40;;;;s23s42;s43s44;s45;d21;d22;d23;;s23;;s21s43;s22s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s43;s44;s44;s45;s46;s47;s47;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;10.866,14.9641,0;1.5,2.5981,0;10.866,12.9641,0;-3,-1.7321,0;11.732,15.4641,0;2,3.4641,0;10,12.4641,0;-5,-1.7321,0;11.732,17.4641,0;4,3.4641,0;10,10.4641,0;-5.5,-2.5981,0;12.5981,17.9641,0;4.5,2.5981,0;9.134,9.9641,0;7.5,2.5981,0;9.134,4.9641,0;16,2.4641,0;-4.5,-4.3301,0;12.5981,19.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,13.9641,0;-4,-1.7321,0;11.732,16.4641,0;3,3.4641,0;10,11.4641,0;-5,-3.4641,0;12.5981,18.9641,0;5.5,2.5981,0;9.134,8.9641,0;6.5,2.5981,0;9.134,5.9641,0;9.134,7.9641,0;9.134,6.9641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;16,3.4641,0;10,3.4641,0;17,3.4641,0;8,1.7321,0;8.2679,4.4641,0;15.134,1.9641,0;13,4.4641,0;16.866,1.9641,0;13,2.4641,0;8,3.4641,0;10,4.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;10.433,15.2141,0;1.75,2.1651,0;11.299,12.7141,0;-2.75,-2.1651,0;12.1651,15.2141,0;1.75,3.8971,0;9.567,12.7141,0;-5.25,-1.299,0;11.299,17.7141,0;4.25,3.8971,0;10.433,10.2141,0;-6,-2.5981,0;13.0311,17.7141,0;4.25,2.1651,0;8.701,10.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,19.9641,0;13.0981,19.9641,0;12.5981,20.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,13.9641,0;10.366,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;11.232,16.4641,0;12.232,16.4641,0;3,2.9641,0;3,3.9641,0;10.5,11.4641,0;9.5,11.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,18.9641,0;13.0981,18.9641,0;5.5,3.0981,0;5.5,2.0981,0;9.634,8.9641,0;8.634,8.9641,0;6.5,2.0981,0;6.5,3.0981,0;8.634,5.9641,0;9.634,5.9641,0;9.634,7.9641,0;8.634,7.9641,0;8.634,6.9641,0;9.634,6.9641,0;15,2.9641,0;15,3.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;16,3.9641,0;10,2.9641,0;17,3.9641,0;17,2.9641,0;17.5,3.4641,0;
Duplicates	ChEBI184959_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p7.sdf