CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186465_s0_p7 (100993)

Formula C₂₈H₅₀NO₁₀P

MW 591.68

InChIKey UWNIXJPJEINFAM-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.79

logP 4.4026

PSA 179.95

MR 155.166

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.3196

PM7_Total_Energy_ev -7432.60059

PM7_Electronic_Energy_ev -79874.26056

PM7_Dipole_Debye 10.10184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 556.99

PM7_COSMO_Volue_cubic_ang 763.04

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.181

PM7_Electronigativity_ev 5.181

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.452001157407407

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-hexadecanoyloxy-propyl] phosphate

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C28H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,26H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/f/h29H

InChI_3D 1S/C28H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,26H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/p+1/b16-15+/t26-/m1/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,24,3,25,26,27,4,28,5,6,29,30,31,32,33,34,35,36,38,39,37,40/E:(34,35)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s24;d3;d4;d5;d6;;;s5s26;s6s28;s25;s27;d34s35s38s39;s1;s2;s3;s7;s7;s7;s8;s8;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;10.2224,-13.8301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;9.3564,-13.3301,0;-1.0359,-7.3301,0;8.4904,-12.8301,0;-.1699,-7.8301,0;7.6244,-12.3301,0;.6962,-8.3301,0;6.7583,-11.8301,0;1.5622,-8.8301,0;5.8923,-11.3301,0;2.4282,-9.3301,0;5.0263,-10.8301,0;3.2942,-9.8301,0;4.1603,-10.3301,0;-9.6962,-1.3301,0;-8.8301,-1.8301,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-4.5,-4.3301,0;-10.5622,-.8301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-6.5981,-1.9641,0;-7.5981,-3.6962,0;-2.7679,-5.3301,0;-4,-3.4641,0;-7.9641,-2.3301,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.9724,-14.2631,0;10.4724,-13.3971,0;10.6555,-14.0801,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;9.6064,-12.8971,0;9.1064,-13.7631,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;8.7404,-12.3971,0;8.2404,-13.2631,0;-.4199,-8.2631,0;.0801,-7.3971,0;7.8744,-11.8971,0;7.3744,-12.7631,0;.4462,-8.7631,0;.9462,-7.8971,0;7.0083,-11.3971,0;6.5083,-12.2631,0;1.3122,-9.2631,0;1.8122,-8.3971,0;6.1423,-10.8971,0;5.6423,-11.7631,0;2.1782,-9.7631,0;2.6782,-8.8971,0;5.2763,-10.3971,0;4.7763,-11.2631,0;3.0442,-10.2631,0;3.5442,-9.3971,0;4.4103,-9.8971,0;3.9103,-10.7631,0;-9.9462,-1.7631,0;-9.4462,-.8971,0;-9.0801,-2.2631,0;-8.5801,-1.3971,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-4.75,-4.7631,0;-10.8122,-1.2631,0;-10.3122,-.3971,0;-10.9952,-.5801,0;

Duplicates ChEBI186465_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186465_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186465_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186465_s0_p7.sdf

Formula	C₂₈H₅₀NO₁₀P
MW	591.68
InChIKey	UWNIXJPJEINFAM-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.79
logP	4.4026
PSA	179.95
MR	155.166
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.3196
PM7_Total_Energy_ev	-7432.60059
PM7_Electronic_Energy_ev	-79874.26056
PM7_Dipole_Debye	10.10184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	556.99
PM7_COSMO_Volue_cubic_ang	763.04
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.181
PM7_Electronigativity_ev	5.181
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.452001157407407
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-hexadecanoyloxy-propyl] phosphate
SMILES	C(=CC(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C28H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,26H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/f/h29H
InChI_3D	1S/C28H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,26H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/p+1/b16-15+/t26-/m1/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,24,3,25,26,27,4,28,5,6,29,30,31,32,33,34,35,36,38,39,37,40/E:(34,35)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s24;d3;d4;d5;d6;;;s5s26;s6s28;s25;s27;d34s35s38s39;s1;s2;s3;s7;s7;s7;s8;s8;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;10.2224,-13.8301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;9.3564,-13.3301,0;-1.0359,-7.3301,0;8.4904,-12.8301,0;-.1699,-7.8301,0;7.6244,-12.3301,0;.6962,-8.3301,0;6.7583,-11.8301,0;1.5622,-8.8301,0;5.8923,-11.3301,0;2.4282,-9.3301,0;5.0263,-10.8301,0;3.2942,-9.8301,0;4.1603,-10.3301,0;-9.6962,-1.3301,0;-8.8301,-1.8301,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-4.5,-4.3301,0;-10.5622,-.8301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-6.5981,-1.9641,0;-7.5981,-3.6962,0;-2.7679,-5.3301,0;-4,-3.4641,0;-7.9641,-2.3301,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.9724,-14.2631,0;10.4724,-13.3971,0;10.6555,-14.0801,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;9.6064,-12.8971,0;9.1064,-13.7631,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;8.7404,-12.3971,0;8.2404,-13.2631,0;-.4199,-8.2631,0;.0801,-7.3971,0;7.8744,-11.8971,0;7.3744,-12.7631,0;.4462,-8.7631,0;.9462,-7.8971,0;7.0083,-11.3971,0;6.5083,-12.2631,0;1.3122,-9.2631,0;1.8122,-8.3971,0;6.1423,-10.8971,0;5.6423,-11.7631,0;2.1782,-9.7631,0;2.6782,-8.8971,0;5.2763,-10.3971,0;4.7763,-11.2631,0;3.0442,-10.2631,0;3.5442,-9.3971,0;4.4103,-9.8971,0;3.9103,-10.7631,0;-9.9462,-1.7631,0;-9.4462,-.8971,0;-9.0801,-2.2631,0;-8.5801,-1.3971,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-4.75,-4.7631,0;-10.8122,-1.2631,0;-10.3122,-.3971,0;-10.9952,-.5801,0;
Duplicates	ChEBI186465_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186465_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186465_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186465_s0_p7.sdf