CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184629_s0_p7 (99332)

Formula C₃₀H₅₁NO₁₂P

MW 648.71

InChIKey JPICCZKFIKMBKW-PTSQSWLFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 97

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.53

logP 4.2459

PSA 217.25

MR 166.552

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -684.2943

PM7_Total_Energy_ev -8285.72252

PM7_Electronic_Energy_ev -91385.1966

PM7_Dipole_Debye 14.77535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.268

PM7_LUMO_Energy_ev 1.001

PM7_COSMO_Area_square_ang 587.12

PM7_COSMO_Volue_cubic_ang 816.75

PM7_Electron_Affinity_ev -1.001

PM7_Ionization_Energy_ev 6.268

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -2.6335

PM7_Electronigativity_ev 2.6335

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 0.9540957834640253

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-hexadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C30H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/p-1/fC30H51NO12P/h31H/q-1

InChI_3D 1S/C30H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/p+1/b18-16+/t26-,27+/m1/s1

AuxInfo 1/1/N:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,1,9,2,10,11,3,27,28,26,4,30,29,5,6,7,31,32,33,34,35,36,38,37,39,40,43,42,41,44/E:(36,37)(38,39)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s4;s5;s6;s8;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;;s7s26;s27s28;s29;d3;d4;d5;d6;d7;;s7;;s5s27;s6s30;s26;s28;d37s39s42s43;s1;s2;s3;s8;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;s28;s29;s30;s31;s31;s31;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.6962,-1.3301,0;9.7224,-14.6961,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6961,0;5.3923,-12.1961,0;1.9282,-10.1961,0;4.5263,-11.6961,0;2.7942,-10.6961,0;3.6603,-11.1961,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-10.1962,-2.1962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.6962,-1.3301,0;-8.0981,-4.5622,0;-10.1962,-.4641,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1555,-14.9461,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-9.0801,-2.2631,0;-9.5801,-3.1292,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-10.4462,-2.6292,0;-5.25,-5.6292,0;-11.3122,-2.1292,0;-10.8122,-1.2631,0;-11.4952,-1.4462,0;

Duplicates ChEBI184629_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p7.sdf

Formula	C₃₀H₅₁NO₁₂P
MW	648.71
InChIKey	JPICCZKFIKMBKW-PTSQSWLFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	97
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.53
logP	4.2459
PSA	217.25
MR	166.552
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-684.2943
PM7_Total_Energy_ev	-8285.72252
PM7_Electronic_Energy_ev	-91385.1966
PM7_Dipole_Debye	14.77535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.268
PM7_LUMO_Energy_ev	1.001
PM7_COSMO_Area_square_ang	587.12
PM7_COSMO_Volue_cubic_ang	816.75
PM7_Electron_Affinity_ev	-1.001
PM7_Ionization_Energy_ev	6.268
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-2.6335
PM7_Electronigativity_ev	2.6335
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	0.9540957834640253
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-hexadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C30H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/p-1/fC30H51NO12P/h31H/q-1
InChI_3D	1S/C30H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/p+1/b18-16+/t26-,27+/m1/s1
AuxInfo	1/1/N:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,1,9,2,10,11,3,27,28,26,4,30,29,5,6,7,31,32,33,34,35,36,38,37,39,40,43,42,41,44/E:(36,37)(38,39)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s4;s5;s6;s8;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;;s7s26;s27s28;s29;d3;d4;d5;d6;d7;;s7;;s5s27;s6s30;s26;s28;d37s39s42s43;s1;s2;s3;s8;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;s28;s29;s30;s31;s31;s31;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.6962,-1.3301,0;9.7224,-14.6961,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6961,0;5.3923,-12.1961,0;1.9282,-10.1961,0;4.5263,-11.6961,0;2.7942,-10.6961,0;3.6603,-11.1961,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-10.1962,-2.1962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.6962,-1.3301,0;-8.0981,-4.5622,0;-10.1962,-.4641,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1555,-14.9461,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-9.0801,-2.2631,0;-9.5801,-3.1292,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-10.4462,-2.6292,0;-5.25,-5.6292,0;-11.3122,-2.1292,0;-10.8122,-1.2631,0;-11.4952,-1.4462,0;
Duplicates	ChEBI184629_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p7.sdf