CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185636_s0_p7 (100242)

Formula C₃₂H₅₉NO₁₀P

MW 648.79

InChIKey LYPFNCQPUGVQNR-TUUANUGUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 105

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 35

Unbranched_Chain 13

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 2

XLogP3 0

XLogP 4.94

logP 6.6681

PSA 183.11

MR 175.766

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -640.80818

PM7_Total_Energy_ev -8049.66034

PM7_Electronic_Energy_ev -90636.55517

PM7_Dipole_Debye 18.44179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.205

PM7_LUMO_Energy_ev 2.653

PM7_COSMO_Area_square_ang 626.17

PM7_COSMO_Volue_cubic_ang 890.67

PM7_Electron_Affinity_ev -2.653

PM7_Ionization_Energy_ev 6.205

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -1.776

PM7_Electronigativity_ev 1.776

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 0.3560821855949424

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-dodecanoyloxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C32H60NO10P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-15-12-10-8-6-4-2/h9,11,28-29H,3-8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39)/p-1/fC32H59NO10P/h33H/q-1

InChI_3D 1S/C32H60NO10P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-15-12-10-8-6-4-2/h9,11,28-29H,3-8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39)/p+1/b11-9-/t28-,29+/m1/s1

AuxInfo 1/1/N:6,7,12,13,14,18,8,22,1,25,2,27,9,15,26,19,24,23,20,21,16,17,10,11,29,30,28,32,31,3,4,5,33,34,35,36,38,37,39,40,43,42,41,44/E:(36,37)(38,39)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s21;s20;s22;s24;s25s26;;;;s5s28;s29s30;s31;d3;d4;d5;;s5;;s3s29;s4s32;s28;s30;d37s39s42s43;s1;s2;s6;s6;s6;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;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;/rC:;-.5,-.866,0;3.2679,-10.6603,0;3.5,-7.7942,0;10.6962,-6.5263,0;-2,3.4641,0;-6.2583,-16.1602,0;-.5,.866,0;0,-1.7321,0;2.4019,-11.1603,0;3,-6.9282,0;-1.5,2.5981,0;-5.3923,-15.6603,0;-1,1.7321,0;.5,-2.5981,0;1.5359,-11.6603,0;2.5,-6.0622,0;-4.5263,-15.1603,0;1,-3.4641,0;.6699,-12.1603,0;2,-5.1962,0;-3.6603,-14.6603,0;1.5,-4.3301,0;-.1962,-12.6603,0;-2.7942,-14.1603,0;-1.0622,-13.1603,0;-1.9282,-13.6603,0;9.3301,-6.1603,0;4.134,-9.1603,0;5.866,-8.1603,0;10.1962,-5.6603,0;5,-8.6603,0;11.0622,-5.1603,0;4.134,-11.1603,0;3,-8.6603,0;10.1962,-7.3923,0;7.0981,-6.2942,0;11.6962,-6.5263,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;8.4641,-6.6603,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-6.0083,-16.5933,0;-6.5083,-15.7272,0;-6.6913,-16.4102,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.6519,-11.5933,0;2.1519,-10.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.6423,-15.2272,0;-5.1423,-16.0933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.7859,-12.0933,0;1.2859,-11.2272,0;2.067,-6.3122,0;2.933,-5.8122,0;-4.7763,-14.7272,0;-4.2763,-15.5933,0;1.433,-3.2141,0;.567,-3.7141,0;.9199,-12.5933,0;.4199,-11.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;-3.9103,-14.2272,0;-3.4103,-15.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;.0538,-13.0933,0;-.4462,-12.2272,0;-3.0442,-13.7272,0;-2.5442,-14.5933,0;-.8122,-13.5933,0;-1.3122,-12.7272,0;-2.1782,-13.2272,0;-1.6782,-14.0933,0;9.5801,-6.5933,0;9.0801,-5.7272,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;9.9462,-5.2272,0;5.25,-9.0933,0;10.8122,-4.7272,0;11.3122,-5.5933,0;11.4952,-4.9103,0;

Duplicates ChEBI185636_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185636_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185636_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185636_s0_p7.sdf

Formula	C₃₂H₅₉NO₁₀P
MW	648.79
InChIKey	LYPFNCQPUGVQNR-TUUANUGUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	105
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	35
Unbranched_Chain	13
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	2
XLogP3	0
XLogP	4.94
logP	6.6681
PSA	183.11
MR	175.766
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-640.80818
PM7_Total_Energy_ev	-8049.66034
PM7_Electronic_Energy_ev	-90636.55517
PM7_Dipole_Debye	18.44179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.205
PM7_LUMO_Energy_ev	2.653
PM7_COSMO_Area_square_ang	626.17
PM7_COSMO_Volue_cubic_ang	890.67
PM7_Electron_Affinity_ev	-2.653
PM7_Ionization_Energy_ev	6.205
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-1.776
PM7_Electronigativity_ev	1.776
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	0.3560821855949424
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-dodecanoyloxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C32H60NO10P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-15-12-10-8-6-4-2/h9,11,28-29H,3-8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39)/p-1/fC32H59NO10P/h33H/q-1
InChI_3D	1S/C32H60NO10P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-15-12-10-8-6-4-2/h9,11,28-29H,3-8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39)/p+1/b11-9-/t28-,29+/m1/s1
AuxInfo	1/1/N:6,7,12,13,14,18,8,22,1,25,2,27,9,15,26,19,24,23,20,21,16,17,10,11,29,30,28,32,31,3,4,5,33,34,35,36,38,37,39,40,43,42,41,44/E:(36,37)(38,39)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s21;s20;s22;s24;s25s26;;;;s5s28;s29s30;s31;d3;d4;d5;;s5;;s3s29;s4s32;s28;s30;d37s39s42s43;s1;s2;s6;s6;s6;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;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;/rC:;-.5,-.866,0;3.2679,-10.6603,0;3.5,-7.7942,0;10.6962,-6.5263,0;-2,3.4641,0;-6.2583,-16.1602,0;-.5,.866,0;0,-1.7321,0;2.4019,-11.1603,0;3,-6.9282,0;-1.5,2.5981,0;-5.3923,-15.6603,0;-1,1.7321,0;.5,-2.5981,0;1.5359,-11.6603,0;2.5,-6.0622,0;-4.5263,-15.1603,0;1,-3.4641,0;.6699,-12.1603,0;2,-5.1962,0;-3.6603,-14.6603,0;1.5,-4.3301,0;-.1962,-12.6603,0;-2.7942,-14.1603,0;-1.0622,-13.1603,0;-1.9282,-13.6603,0;9.3301,-6.1603,0;4.134,-9.1603,0;5.866,-8.1603,0;10.1962,-5.6603,0;5,-8.6603,0;11.0622,-5.1603,0;4.134,-11.1603,0;3,-8.6603,0;10.1962,-7.3923,0;7.0981,-6.2942,0;11.6962,-6.5263,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;8.4641,-6.6603,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-6.0083,-16.5933,0;-6.5083,-15.7272,0;-6.6913,-16.4102,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.6519,-11.5933,0;2.1519,-10.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.6423,-15.2272,0;-5.1423,-16.0933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.7859,-12.0933,0;1.2859,-11.2272,0;2.067,-6.3122,0;2.933,-5.8122,0;-4.7763,-14.7272,0;-4.2763,-15.5933,0;1.433,-3.2141,0;.567,-3.7141,0;.9199,-12.5933,0;.4199,-11.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;-3.9103,-14.2272,0;-3.4103,-15.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;.0538,-13.0933,0;-.4462,-12.2272,0;-3.0442,-13.7272,0;-2.5442,-14.5933,0;-.8122,-13.5933,0;-1.3122,-12.7272,0;-2.1782,-13.2272,0;-1.6782,-14.0933,0;9.5801,-6.5933,0;9.0801,-5.7272,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;9.9462,-5.2272,0;5.25,-9.0933,0;10.8122,-4.7272,0;11.3122,-5.5933,0;11.4952,-4.9103,0;
Duplicates	ChEBI185636_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185636_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185636_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185636_s0_p7.sdf