CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186953_s0_p7 (101423)

Formula C₂₇H₄₉NO₁₁P

MW 594.66

InChIKey WKTXKVFIBCEKJI-DIHMGGSFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 91

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.23

logP 4.1206

PSA 200.18

MR 152.405

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -667.27675

PM7_Total_Energy_ev -7595.57404

PM7_Electronic_Energy_ev -81168.27738

PM7_Dipole_Debye 13.74819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.2

PM7_LUMO_Energy_ev 2.623

PM7_COSMO_Area_square_ang 550.4

PM7_COSMO_Volue_cubic_ang 755.55

PM7_Electron_Affinity_ev -2.623

PM7_Ionization_Energy_ev 6.2

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -1.7885

PM7_Electronigativity_ev 1.7885

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 0.3625447410177944

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-(5-oxopentanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C27H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)36-20-23(39-26(31)18-15-16-19-29)21-37-40(34,35)38-22-24(28)27(32)33/h19,23-24H,2-18,20-22,28H2,1H3,(H,32,33)(H,34,35)/p-1/fC27H49NO11P/h28H/q-1

InChI_3D 1S/C27H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)36-20-23(39-26(31)18-15-16-19-29)21-37-40(34,35)38-22-24(28)27(32)33/h19,23-24H,2-18,20-22,28H2,1H3,(H,32,33)(H,34,35)/p+1/t23-,24+/m1/s1

AuxInfo 1/1/N:5,9,12,14,16,18,20,22,21,19,17,15,13,11,10,6,7,8,1,24,25,23,27,26,2,3,4,28,29,30,31,32,34,33,35,36,39,38,37,40/E:(32,33)(34,35)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;s4s23;s24s25;s26;d1;d2;d3;d4;;s4;;s2s24;s3s27;s23;s25;d33s35s38s39;s1;s5;s5;s5;s6;s6;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;s27;s28;s28;s28;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;-9.1962,-2.1962,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-7.8301,-1.8301,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-8.6962,-1.3301,0;-3.5,-4.3301,0;-9.5622,-.8301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-8.6962,-3.0622,0;-5.5981,-1.9641,0;-10.1962,-2.1962,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-6.9641,-2.3301,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-.25,.433,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-8.0801,-2.2631,0;-7.5801,-1.3971,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-8.4462,-.8971,0;-3.75,-4.7631,0;-9.3122,-.3971,0;-9.8122,-1.2631,0;-9.9952,-.5801,0;

Duplicates ChEBI186953_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186953_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186953_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186953_s0_p7.sdf

Formula	C₂₇H₄₉NO₁₁P
MW	594.66
InChIKey	WKTXKVFIBCEKJI-DIHMGGSFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	91
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.23
logP	4.1206
PSA	200.18
MR	152.405
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-667.27675
PM7_Total_Energy_ev	-7595.57404
PM7_Electronic_Energy_ev	-81168.27738
PM7_Dipole_Debye	13.74819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.2
PM7_LUMO_Energy_ev	2.623
PM7_COSMO_Area_square_ang	550.4
PM7_COSMO_Volue_cubic_ang	755.55
PM7_Electron_Affinity_ev	-2.623
PM7_Ionization_Energy_ev	6.2
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-1.7885
PM7_Electronigativity_ev	1.7885
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	0.3625447410177944
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-(5-oxopentanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C27H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)36-20-23(39-26(31)18-15-16-19-29)21-37-40(34,35)38-22-24(28)27(32)33/h19,23-24H,2-18,20-22,28H2,1H3,(H,32,33)(H,34,35)/p-1/fC27H49NO11P/h28H/q-1
InChI_3D	1S/C27H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)36-20-23(39-26(31)18-15-16-19-29)21-37-40(34,35)38-22-24(28)27(32)33/h19,23-24H,2-18,20-22,28H2,1H3,(H,32,33)(H,34,35)/p+1/t23-,24+/m1/s1
AuxInfo	1/1/N:5,9,12,14,16,18,20,22,21,19,17,15,13,11,10,6,7,8,1,24,25,23,27,26,2,3,4,28,29,30,31,32,34,33,35,36,39,38,37,40/E:(32,33)(34,35)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;s4s23;s24s25;s26;d1;d2;d3;d4;;s4;;s2s24;s3s27;s23;s25;d33s35s38s39;s1;s5;s5;s5;s6;s6;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;s27;s28;s28;s28;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;-9.1962,-2.1962,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-7.8301,-1.8301,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-8.6962,-1.3301,0;-3.5,-4.3301,0;-9.5622,-.8301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-8.6962,-3.0622,0;-5.5981,-1.9641,0;-10.1962,-2.1962,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-6.9641,-2.3301,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-.25,.433,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-8.0801,-2.2631,0;-7.5801,-1.3971,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-8.4462,-.8971,0;-3.75,-4.7631,0;-9.3122,-.3971,0;-9.8122,-1.2631,0;-9.9952,-.5801,0;
Duplicates	ChEBI186953_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186953_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186953_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186953_s0_p7.sdf