CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180841_s0_p7 (96623)

Formula C₂₃H₄₀NO₇P

MW 473.55

InChIKey SYKRNJVTCMUCGF-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.6315

PSA 139.74

MR 129.186

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.52045

PM7_Total_Energy_ev -5795.12743

PM7_Electronic_Energy_ev -55920.1227

PM7_Dipole_Debye 11.27158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 447.47

PM7_COSMO_Volue_cubic_ang 624.31

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 2.115439879759519

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-hydroxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate

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

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

InChI 1/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/f/h24H

InChI_3D 1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/p+1/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1

AuxInfo 1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,26,28,30,31,29,32/E:(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;s19;;;s21s22;s19;d9;;s21;;s9s23;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s24;s27;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-5,5.1962,0;-5.5,6.0622,0;-1.3039,12.5263,0;-2.1699,12.0263,0;-7.366,9.0263,0;-5.634,10.0263,0;-6.5,9.5263,0;-.4378,13.0263,0;-7.5,7.7942,0;-3.4019,10.1603,0;-8.232,8.5263,0;-4.4019,11.8923,0;-6,8.6603,0;-3.0359,11.5263,0;-4.768,10.5263,0;-3.9019,11.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;-1.0538,12.0933,0;-1.5539,12.9593,0;-2.4199,12.4593,0;-1.9199,11.5933,0;-7.616,9.4593,0;-7.116,8.5933,0;-5.384,9.5933,0;-5.884,10.4593,0;-6.75,9.9593,0;-.1878,12.5933,0;-.6878,13.4593,0;-8.6651,8.7763,0;-.0048,13.2763,0;

Duplicates ChEBI180841_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p7.sdf

Formula	C₂₃H₄₀NO₇P
MW	473.55
InChIKey	SYKRNJVTCMUCGF-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.6315
PSA	139.74
MR	129.186
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.52045
PM7_Total_Energy_ev	-5795.12743
PM7_Electronic_Energy_ev	-55920.1227
PM7_Dipole_Debye	11.27158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	447.47
PM7_COSMO_Volue_cubic_ang	624.31
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	2.115439879759519
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-hydroxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(CO)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)CO
InChI	1/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/f/h24H
InChI_3D	1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/p+1/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1
AuxInfo	1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,26,28,30,31,29,32/E:(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;s19;;;s21s22;s19;d9;;s21;;s9s23;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s24;s27;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-5,5.1962,0;-5.5,6.0622,0;-1.3039,12.5263,0;-2.1699,12.0263,0;-7.366,9.0263,0;-5.634,10.0263,0;-6.5,9.5263,0;-.4378,13.0263,0;-7.5,7.7942,0;-3.4019,10.1603,0;-8.232,8.5263,0;-4.4019,11.8923,0;-6,8.6603,0;-3.0359,11.5263,0;-4.768,10.5263,0;-3.9019,11.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;-1.0538,12.0933,0;-1.5539,12.9593,0;-2.4199,12.4593,0;-1.9199,11.5933,0;-7.616,9.4593,0;-7.116,8.5933,0;-5.384,9.5933,0;-5.884,10.4593,0;-6.75,9.9593,0;-.1878,12.5933,0;-.6878,13.4593,0;-8.6651,8.7763,0;-.0048,13.2763,0;
Duplicates	ChEBI180841_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p7.sdf