CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185010_s0_p0 (99690)

Formula C₂₄H₄₀NO₉P

MW 517.56

InChIKey AVZYBIVBKFHKKK-XYULLFFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 25

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.59

logP 4.5018

PSA 175.42

MR 134.507

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.6843

PM7_Total_Energy_ev -6509.71832

PM7_Electronic_Energy_ev -63266.92298

PM7_Dipole_Debye 2.84327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 486.61

PM7_COSMO_Volue_cubic_ang 685.05

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 3.0510008156606854

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

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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)N)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)/f/h28,30H

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)/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:11,15,7,5,13,3,1,12,2,4,14,6,8,16,18,19,17,21,22,20,24,23,9,10,25,30,26,29,27,31,28,32,34,33,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/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;-3.5,9.5263,0;-9.0981,11.4904,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-9.5981,10.6244,0;-7.5,14.7224,0;-8.0981,11.4904,0;-6.366,10.7583,0;-6.134,14.3564,0;-4.5,9.5263,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.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;-.5,5.1962,0;-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;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.8481,12.7894,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-7.8481,11.0574,0;-6.366,10.2583,0;-6.134,14.8564,0;

Duplicates ChEBI185010_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p0.sdf

Formula	C₂₄H₄₀NO₉P
MW	517.56
InChIKey	AVZYBIVBKFHKKK-XYULLFFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	25
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.59
logP	4.5018
PSA	175.42
MR	134.507
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.6843
PM7_Total_Energy_ev	-6509.71832
PM7_Electronic_Energy_ev	-63266.92298
PM7_Dipole_Debye	2.84327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	486.61
PM7_COSMO_Volue_cubic_ang	685.05
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	3.0510008156606854
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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)N)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)/f/h28,30H
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)/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:11,15,7,5,13,3,1,12,2,4,14,6,8,16,18,19,17,21,22,20,24,23,9,10,25,30,26,29,27,31,28,32,34,33,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/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;-3.5,9.5263,0;-9.0981,11.4904,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-9.5981,10.6244,0;-7.5,14.7224,0;-8.0981,11.4904,0;-6.366,10.7583,0;-6.134,14.3564,0;-4.5,9.5263,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.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;-.5,5.1962,0;-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;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.8481,12.7894,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-7.8481,11.0574,0;-6.366,10.2583,0;-6.134,14.8564,0;
Duplicates	ChEBI185010_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185010_s0_p0.sdf