CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185010_s0_p7 (99691)

Formula C₂₄H₃₉NO₉P

MW 516.55

InChIKey AVZYBIVBKFHKKK-NQBBOCFBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.55

logP 3.0847

PSA 177.04

MR 135.765

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.82576

PM7_Total_Energy_ev -6498.03324

PM7_Electronic_Energy_ev -62176.25159

PM7_Dipole_Debye 16.9209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.078

PM7_LUMO_Energy_ev 2.458

PM7_COSMO_Area_square_ang 484.8

PM7_COSMO_Volue_cubic_ang 645.4

PM7_Electron_Affinity_ev -2.458

PM7_Ionization_Energy_ev 6.078

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -1.81

PM7_Electronigativity_ev 1.81

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 0.3837980318650422

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C24H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,12-13,21-22,26H,2,5,8,11,14-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/fC24H39NO9P/h25H/q-1

InChI_3D 1S/C24H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,12-13,21-22,26H,2,5,8,11,14-20,25H2,1H3,(H,28,29)(H,30,31)/p+1/b4-3-,7-6-,10-9-,13-12-/t21-,22+/m1/s1

AuxInfo 1/1/N:11,15,7,5,13,3,1,12,2,4,14,6,8,16,18,19,17,21,22,20,24,23,9,10,25,30,26,27,29,28,31,32,34,33,35/E:(28,29)(30,31)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s16;s17s18;;;;s10s20;s21s22;s23;d9;d10;;s10;s24;;s9s21;s20;s22;d28s31s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;s24;s25;s25;s30;s25;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;12.5,5.3301,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;1,5.1962,0;2,5.1962,0;11.5,4.3301,0;5.5,4.3301,0;7.5,4.3301,0;12.5,4.3301,0;6.5,4.3301,0;13.5,4.3301,0;4.5,6.0622,0;11.634,5.8301,0;9.5,3.3301,0;13.366,5.8301,0;6.5,3.3301,0;9.5,5.3301,0;4.5,4.3301,0;10.5,4.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;11.5,4.8301,0;11.5,3.8301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;12.5,3.8301,0;6.5,4.8301,0;13.5,3.8301,0;13.5,4.8301,0;6.067,3.0801,0;14,4.3301,0;

Duplicates ChEBI185010_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p7.sdf

Formula	C₂₄H₃₉NO₉P
MW	516.55
InChIKey	AVZYBIVBKFHKKK-NQBBOCFBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.55
logP	3.0847
PSA	177.04
MR	135.765
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.82576
PM7_Total_Energy_ev	-6498.03324
PM7_Electronic_Energy_ev	-62176.25159
PM7_Dipole_Debye	16.9209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.078
PM7_LUMO_Energy_ev	2.458
PM7_COSMO_Area_square_ang	484.8
PM7_COSMO_Volue_cubic_ang	645.4
PM7_Electron_Affinity_ev	-2.458
PM7_Ionization_Energy_ev	6.078
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-1.81
PM7_Electronigativity_ev	1.81
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	0.3837980318650422
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C24H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,12-13,21-22,26H,2,5,8,11,14-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/fC24H39NO9P/h25H/q-1
InChI_3D	1S/C24H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h3-4,6-7,9-10,12-13,21-22,26H,2,5,8,11,14-20,25H2,1H3,(H,28,29)(H,30,31)/p+1/b4-3-,7-6-,10-9-,13-12-/t21-,22+/m1/s1
AuxInfo	1/1/N:11,15,7,5,13,3,1,12,2,4,14,6,8,16,18,19,17,21,22,20,24,23,9,10,25,30,26,27,29,28,31,32,34,33,35/E:(28,29)(30,31)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s16;s17s18;;;;s10s20;s21s22;s23;d9;d10;;s10;s24;;s9s21;s20;s22;d28s31s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;s24;s25;s25;s30;s25;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;12.5,5.3301,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;1,5.1962,0;2,5.1962,0;11.5,4.3301,0;5.5,4.3301,0;7.5,4.3301,0;12.5,4.3301,0;6.5,4.3301,0;13.5,4.3301,0;4.5,6.0622,0;11.634,5.8301,0;9.5,3.3301,0;13.366,5.8301,0;6.5,3.3301,0;9.5,5.3301,0;4.5,4.3301,0;10.5,4.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;11.5,4.8301,0;11.5,3.8301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;12.5,3.8301,0;6.5,4.8301,0;13.5,3.8301,0;13.5,4.8301,0;6.067,3.0801,0;14,4.3301,0;
Duplicates	ChEBI185010_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p7.sdf