CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185418_s0_p7 (100048)

Formula C₂₉H₅₁NO₁₂P

MW 636.7

InChIKey VIJFPBAJWYVKSQ-HBWFAFOJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.02

logP 3.6476

PSA 220.41

MR 162.707

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -688.50416

PM7_Total_Energy_ev -8162.91515

PM7_Electronic_Energy_ev -84457.76773

PM7_Dipole_Debye 11.82913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.372

PM7_LUMO_Energy_ev 1.09

PM7_COSMO_Area_square_ang 629.55

PM7_COSMO_Volue_cubic_ang 797.13

PM7_Electron_Affinity_ev -1.09

PM7_Ionization_Energy_ev 6.372

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -2.641

PM7_Electronigativity_ev 2.641

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 0.9347200482444384

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/p-1/fC29H51NO12P/h30H/q-1

InChI_3D 1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/p+1/b16-15+/t24-,25+,26-/m0/s1

AuxInfo 1/1/N:7,10,13,15,17,19,21,23,22,20,18,16,14,11,1,2,8,12,9,3,25,26,24,27,29,28,4,5,6,30,31,37,32,33,34,36,35,38,39,42,41,40,43/E:(35,36)(37,38)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;s2s12;s6s24;s25s26;s28;d3;d4;d5;d6;;s6;s27;;s4s25;s5s29;s24;s26;d35s38s41s42;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;s28;s29;s30;s30;s37;s30;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;7.6962,-1.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;8.1962,-2.1962,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.6962,-1.3301,0;6.0981,-4.5622,0;8.1962,-.4641,0;-.866,-2.2321,0;5.0981,-2.8301,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;7.0801,-2.2631,0;7.5801,-3.1292,0;2.384,-6.1292,0;1.884,-5.2631,0;4.116,-5.1292,0;3.616,-4.2631,0;.433,-1.4821,0;8.4462,-2.6292,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;

Duplicates ChEBI185418_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p7.sdf

Formula	C₂₉H₅₁NO₁₂P
MW	636.7
InChIKey	VIJFPBAJWYVKSQ-HBWFAFOJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.02
logP	3.6476
PSA	220.41
MR	162.707
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-688.50416
PM7_Total_Energy_ev	-8162.91515
PM7_Electronic_Energy_ev	-84457.76773
PM7_Dipole_Debye	11.82913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.372
PM7_LUMO_Energy_ev	1.09
PM7_COSMO_Area_square_ang	629.55
PM7_COSMO_Volue_cubic_ang	797.13
PM7_Electron_Affinity_ev	-1.09
PM7_Ionization_Energy_ev	6.372
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-2.641
PM7_Electronigativity_ev	2.641
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	0.9347200482444384
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/p-1/fC29H51NO12P/h30H/q-1
InChI_3D	1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/p+1/b16-15+/t24-,25+,26-/m0/s1
AuxInfo	1/1/N:7,10,13,15,17,19,21,23,22,20,18,16,14,11,1,2,8,12,9,3,25,26,24,27,29,28,4,5,6,30,31,37,32,33,34,36,35,38,39,42,41,40,43/E:(35,36)(37,38)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;s2s12;s6s24;s25s26;s28;d3;d4;d5;d6;;s6;s27;;s4s25;s5s29;s24;s26;d35s38s41s42;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;s28;s29;s30;s30;s37;s30;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;7.6962,-1.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;8.1962,-2.1962,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.6962,-1.3301,0;6.0981,-4.5622,0;8.1962,-.4641,0;-.866,-2.2321,0;5.0981,-2.8301,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;7.0801,-2.2631,0;7.5801,-3.1292,0;2.384,-6.1292,0;1.884,-5.2631,0;4.116,-5.1292,0;3.616,-4.2631,0;.433,-1.4821,0;8.4462,-2.6292,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;
Duplicates	ChEBI185418_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185418_s0_p7.sdf