CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186337_s0_p7 (100878)

Formula C₃₈H₆₃NO₁₀P

MW 724.89

InChIKey CQYDNNORIADLEH-HGELEDQQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 115

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.29

logP 8.1127

PSA 183.11

MR 202.712

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -579.32255

PM7_Total_Energy_ev -8838.54478

PM7_Electronic_Energy_ev -109634.416

PM7_Dipole_Debye 11.82883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.989

PM7_LUMO_Energy_ev 2.526

PM7_COSMO_Area_square_ang 681.53

PM7_COSMO_Volue_cubic_ang 940.87

PM7_Electron_Affinity_ev -2.526

PM7_Ionization_Energy_ev 5.989

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -1.7315

PM7_Electronigativity_ev 1.7315

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 0.3520953904873752

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-dodecanoyloxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H63NO10P/h39H/q-1

InChI_3D 1S/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b7-5-,13-11-,16-15-,19-18-,24-22-/t34-,35+/m1/s1

AuxInfo 1/1/N:14,15,20,24,9,27,7,29,18,31,5,33,3,16,1,2,17,4,6,19,32,8,30,10,28,21,26,25,22,23,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s15;s21s23;s22;s24;s26;s27;s28;s29;s30;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-.7321,-10.6603,0;-.5,-7.7942,0;6.6962,-6.5263,0;-2,6.9282,0;-10.2583,-16.1602,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-2,-5.1962,0;-1.5981,-11.1603,0;-1,-6.9282,0;-9.3923,-15.6603,0;-1.5,-6.0622,0;-2.4641,-11.6603,0;-8.5263,-15.1603,0;-3.3301,-12.1603,0;-7.6603,-14.6603,0;-4.1962,-12.6603,0;-6.7942,-14.1603,0;-5.0622,-13.1603,0;-5.9282,-13.6603,0;5.3301,-6.1603,0;.134,-9.1603,0;1.866,-8.1603,0;6.1962,-5.6603,0;1,-8.6603,0;7.0622,-5.1603,0;.134,-11.1603,0;-1,-8.6603,0;6.1962,-7.3923,0;3.0981,-6.2942,0;7.6962,-6.5263,0;4.0981,-8.0263,0;-.7321,-9.6603,0;.5,-7.7942,0;4.4641,-6.6603,0;2.7321,-7.6603,0;3.5981,-7.1603,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-2,4.3301,0;-1.5,-3.4641,0;-.5,5.1962,0;-3,-4.3301,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.0083,-16.5933,0;-10.5083,-15.7272,0;-10.6913,-16.4102,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.567,-4.9462,0;-2.433,-5.4462,0;-1.3481,-11.5933,0;-1.8481,-10.7272,0;-1.433,-7.1782,0;-.567,-6.6782,0;-9.6423,-15.2272,0;-9.1423,-16.0933,0;-1.067,-5.8122,0;-1.933,-6.3122,0;-2.2141,-12.0933,0;-2.7141,-11.2272,0;-8.7763,-14.7272,0;-8.2763,-15.5933,0;-3.0801,-12.5933,0;-3.5801,-11.7272,0;-7.9103,-14.2272,0;-7.4103,-15.0933,0;-3.9462,-13.0933,0;-4.4462,-12.2272,0;-7.0442,-13.7272,0;-6.5442,-14.5933,0;-4.8122,-13.5933,0;-5.3122,-12.7272,0;-6.1782,-13.2272,0;-5.6782,-14.0933,0;5.5801,-6.5933,0;5.0801,-5.7272,0;.384,-9.5933,0;-.116,-8.7272,0;1.616,-7.7272,0;2.116,-8.5933,0;5.9462,-5.2272,0;1.25,-9.0933,0;6.8122,-4.7272,0;7.3122,-5.5933,0;7.4952,-4.9103,0;

Duplicates ChEBI186337_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p7.sdf

Formula	C₃₈H₆₃NO₁₀P
MW	724.89
InChIKey	CQYDNNORIADLEH-HGELEDQQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	115
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.29
logP	8.1127
PSA	183.11
MR	202.712
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-579.32255
PM7_Total_Energy_ev	-8838.54478
PM7_Electronic_Energy_ev	-109634.416
PM7_Dipole_Debye	11.82883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.989
PM7_LUMO_Energy_ev	2.526
PM7_COSMO_Area_square_ang	681.53
PM7_COSMO_Volue_cubic_ang	940.87
PM7_Electron_Affinity_ev	-2.526
PM7_Ionization_Energy_ev	5.989
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-1.7315
PM7_Electronigativity_ev	1.7315
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	0.3520953904873752
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-dodecanoyloxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=C/C/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H63NO10P/h39H/q-1
InChI_3D	1S/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,34-35H,3-4,6,8-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b7-5-,13-11-,16-15-,19-18-,24-22-/t34-,35+/m1/s1
AuxInfo	1/1/N:14,15,20,24,9,27,7,29,18,31,5,33,3,16,1,2,17,4,6,19,32,8,30,10,28,21,26,25,22,23,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s12;s15;s21s23;s22;s24;s26;s27;s28;s29;s30;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-.7321,-10.6603,0;-.5,-7.7942,0;6.6962,-6.5263,0;-2,6.9282,0;-10.2583,-16.1602,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-2,-5.1962,0;-1.5981,-11.1603,0;-1,-6.9282,0;-9.3923,-15.6603,0;-1.5,-6.0622,0;-2.4641,-11.6603,0;-8.5263,-15.1603,0;-3.3301,-12.1603,0;-7.6603,-14.6603,0;-4.1962,-12.6603,0;-6.7942,-14.1603,0;-5.0622,-13.1603,0;-5.9282,-13.6603,0;5.3301,-6.1603,0;.134,-9.1603,0;1.866,-8.1603,0;6.1962,-5.6603,0;1,-8.6603,0;7.0622,-5.1603,0;.134,-11.1603,0;-1,-8.6603,0;6.1962,-7.3923,0;3.0981,-6.2942,0;7.6962,-6.5263,0;4.0981,-8.0263,0;-.7321,-9.6603,0;.5,-7.7942,0;4.4641,-6.6603,0;2.7321,-7.6603,0;3.5981,-7.1603,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-2,4.3301,0;-1.5,-3.4641,0;-.5,5.1962,0;-3,-4.3301,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.0083,-16.5933,0;-10.5083,-15.7272,0;-10.6913,-16.4102,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.567,-4.9462,0;-2.433,-5.4462,0;-1.3481,-11.5933,0;-1.8481,-10.7272,0;-1.433,-7.1782,0;-.567,-6.6782,0;-9.6423,-15.2272,0;-9.1423,-16.0933,0;-1.067,-5.8122,0;-1.933,-6.3122,0;-2.2141,-12.0933,0;-2.7141,-11.2272,0;-8.7763,-14.7272,0;-8.2763,-15.5933,0;-3.0801,-12.5933,0;-3.5801,-11.7272,0;-7.9103,-14.2272,0;-7.4103,-15.0933,0;-3.9462,-13.0933,0;-4.4462,-12.2272,0;-7.0442,-13.7272,0;-6.5442,-14.5933,0;-4.8122,-13.5933,0;-5.3122,-12.7272,0;-6.1782,-13.2272,0;-5.6782,-14.0933,0;5.5801,-6.5933,0;5.0801,-5.7272,0;.384,-9.5933,0;-.116,-8.7272,0;1.616,-7.7272,0;2.116,-8.5933,0;5.9462,-5.2272,0;1.25,-9.0933,0;6.8122,-4.7272,0;7.3122,-5.5933,0;7.4952,-4.9103,0;
Duplicates	ChEBI186337_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186337_s0_p7.sdf