CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183006_s0_p0 (97891)

Formula C₂₄H₄₂NO₉P

MW 519.57

InChIKey JHARNNCEHJWSFF-XYULLFFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 26

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 0.06

logP 4.7258

PSA 175.42

MR 134.981

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.25464

PM7_Total_Energy_ev -6537.42589

PM7_Electronic_Energy_ev -65563.49981

PM7_Dipole_Debye 2.58859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 458.17

PM7_COSMO_Volue_cubic_ang 680.36

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 3.0416477554703363

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

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O

InChI 1/C24H42NO9P/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/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C24H42NO9P/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/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,10-9-/t21-,22+/m1/s1

AuxInfo 1/1/N:9,12,5,3,10,1,2,11,4,6,13,15,17,19,18,16,14,21,22,20,24,23,7,8,25,30,26,27,29,28,31,32,34,33,35/E:(28,29)(30,31)/F:9,12,5,3,10,1,2,11,4,6,13,15,17,19,18,16,14,21,22,20,24,23,7,8,25,30,26,29,27,31,28,32,34,33,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s9;s6;s7;s13;s14;s15;s16;s17s18;;;;s8s20;s21s22;s23;d7;d8;;s8;s24;;s7s21;s20;s22;d28s31s33s34;s1;s2;s3;s4;s5;s6;s9;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;s24;s25;s25;s29;s30;s31;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;9.5981,-12.3564,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;9.232,-13.7224,0;5.5,-11.2583,0;6.5,-12.9904,0;10.0981,-13.2224,0;6,-12.1244,0;10.9641,-12.7224,0;3.5,-11.2583,0;10.0981,-11.4904,0;8,-15.5885,0;8.5981,-12.3564,0;6.866,-11.6244,0;6.634,-15.2224,0;5,-10.3923,0;8.366,-14.2224,0;7,-13.8564,0;7.5,-14.7224,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;9.482,-14.1555,0;8.982,-13.2894,0;5.067,-11.5083,0;5.933,-11.0083,0;6.933,-12.7404,0;6.067,-13.2404,0;10.3481,-13.6555,0;5.567,-12.3744,0;10.9641,-12.2224,0;11.3971,-12.9724,0;8.3481,-11.9234,0;6.866,-11.1244,0;6.634,-15.7224,0;

Duplicates ChEBI183006_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p0.sdf

Formula	C₂₄H₄₂NO₉P
MW	519.57
InChIKey	JHARNNCEHJWSFF-XYULLFFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	26
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	0.06
logP	4.7258
PSA	175.42
MR	134.981
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.25464
PM7_Total_Energy_ev	-6537.42589
PM7_Electronic_Energy_ev	-65563.49981
PM7_Dipole_Debye	2.58859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	458.17
PM7_COSMO_Volue_cubic_ang	680.36
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	3.0416477554703363
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C24H42NO9P/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/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C24H42NO9P/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/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,10-9-/t21-,22+/m1/s1
AuxInfo	1/1/N:9,12,5,3,10,1,2,11,4,6,13,15,17,19,18,16,14,21,22,20,24,23,7,8,25,30,26,27,29,28,31,32,34,33,35/E:(28,29)(30,31)/F:9,12,5,3,10,1,2,11,4,6,13,15,17,19,18,16,14,21,22,20,24,23,7,8,25,30,26,29,27,31,28,32,34,33,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s9;s6;s7;s13;s14;s15;s16;s17s18;;;;s8s20;s21s22;s23;d7;d8;;s8;s24;;s7s21;s20;s22;d28s31s33s34;s1;s2;s3;s4;s5;s6;s9;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;s24;s25;s25;s29;s30;s31;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;9.5981,-12.3564,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;9.232,-13.7224,0;5.5,-11.2583,0;6.5,-12.9904,0;10.0981,-13.2224,0;6,-12.1244,0;10.9641,-12.7224,0;3.5,-11.2583,0;10.0981,-11.4904,0;8,-15.5885,0;8.5981,-12.3564,0;6.866,-11.6244,0;6.634,-15.2224,0;5,-10.3923,0;8.366,-14.2224,0;7,-13.8564,0;7.5,-14.7224,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;9.482,-14.1555,0;8.982,-13.2894,0;5.067,-11.5083,0;5.933,-11.0083,0;6.933,-12.7404,0;6.067,-13.2404,0;10.3481,-13.6555,0;5.567,-12.3744,0;10.9641,-12.2224,0;11.3971,-12.9724,0;8.3481,-11.9234,0;6.866,-11.1244,0;6.634,-15.7224,0;
Duplicates	ChEBI183006_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183006_s0_p0.sdf