CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189565_s0_p7 (103765)

Formula C₃₆H₇₁NO₉P

MW 692.93

InChIKey DLCOCSWFUKNXGG-TXAPMBSRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 40

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.56

logP 8.9259

PSA 166.04

MR 195.268

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -635.75725

PM7_Total_Energy_ev -8408.45339

PM7_Electronic_Energy_ev -90273.36763

PM7_Dipole_Debye 46.4223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.166

PM7_LUMO_Energy_ev 3.326

PM7_COSMO_Area_square_ang 764.18

PM7_COSMO_Volue_cubic_ang 948.65

PM7_Electron_Affinity_ev -3.326

PM7_Ionization_Energy_ev 6.166

PM7_Energy_Gap_ev 9.492

PM7_Global_Hardness_ev 4.746

PM7_Global_Softness_ev 0.21070375052675938

PM7_Chemical_Potential_ev -1.42

PM7_Electronigativity_ev 1.42

PM7_Back_Donation_Energy_ev -1.1865

PM7_Electrophilicity_ev 0.2124315212810788

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

SMILES C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C36H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h33-34H,3-32,37H2,1-2H3,(H,39,40)(H,41,42)/p-1/fC36H71NO9P/h37H/q-1

InChI_3D 1S/C36H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h33-34H,3-32,37H2,1-2H3,(H,39,40)(H,41,42)/p+1/t33-,34+/m1/s1

AuxInfo 1/1/N:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,25,26,17,27,14,28,11,29,8,30,5,31,33,34,32,36,35,1,2,37,38,39,41,40,42,44,46,45,43,47/E:(39,40)(41,42)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;;;s2s32;s33s34;s35;d1;d2;;s2;;s1s36;s31s33;s32;s34;d40s42s45s46;s3;s3;s3;s4;s4;s4;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;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;/rC:;-5.6962,3.866,0;-5.5,-9.5263,0;17.3205,-8.2679,0;-.5,-.866,0;-5,-8.6603,0;16.4545,-7.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;14.7224,-6.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-4.3301,4.2321,0;.866,1.2321,0;-.866,2.2321,0;-5.1962,4.7321,0;0,1.7321,0;-6.0622,5.2321,0;1,0,0;-5.1962,3,0;-3.0981,2.366,0;-6.6962,3.866,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.4641,3.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.5801,3.799,0;-4.0801,4.6651,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-4.9461,5.1651,0;.25,2.1651,0;-5.8122,5.6651,0;-6.3122,4.799,0;-6.4952,5.4821,0;

Duplicates ChEBI189565_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p7.sdf

Formula	C₃₆H₇₁NO₉P
MW	692.93
InChIKey	DLCOCSWFUKNXGG-TXAPMBSRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	40
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.56
logP	8.9259
PSA	166.04
MR	195.268
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-635.75725
PM7_Total_Energy_ev	-8408.45339
PM7_Electronic_Energy_ev	-90273.36763
PM7_Dipole_Debye	46.4223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.166
PM7_LUMO_Energy_ev	3.326
PM7_COSMO_Area_square_ang	764.18
PM7_COSMO_Volue_cubic_ang	948.65
PM7_Electron_Affinity_ev	-3.326
PM7_Ionization_Energy_ev	6.166
PM7_Energy_Gap_ev	9.492
PM7_Global_Hardness_ev	4.746
PM7_Global_Softness_ev	0.21070375052675938
PM7_Chemical_Potential_ev	-1.42
PM7_Electronigativity_ev	1.42
PM7_Back_Donation_Energy_ev	-1.1865
PM7_Electrophilicity_ev	0.2124315212810788
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-octadecoxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C36H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h33-34H,3-32,37H2,1-2H3,(H,39,40)(H,41,42)/p-1/fC36H71NO9P/h37H/q-1
InChI_3D	1S/C36H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h33-34H,3-32,37H2,1-2H3,(H,39,40)(H,41,42)/p+1/t33-,34+/m1/s1
AuxInfo	1/1/N:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,25,26,17,27,14,28,11,29,8,30,5,31,33,34,32,36,35,1,2,37,38,39,41,40,42,44,46,45,43,47/E:(39,40)(41,42)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;;;s2s32;s33s34;s35;d1;d2;;s2;;s1s36;s31s33;s32;s34;d40s42s45s46;s3;s3;s3;s4;s4;s4;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;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;/rC:;-5.6962,3.866,0;-5.5,-9.5263,0;17.3205,-8.2679,0;-.5,-.866,0;-5,-8.6603,0;16.4545,-7.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;14.7224,-6.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-4.3301,4.2321,0;.866,1.2321,0;-.866,2.2321,0;-5.1962,4.7321,0;0,1.7321,0;-6.0622,5.2321,0;1,0,0;-5.1962,3,0;-3.0981,2.366,0;-6.6962,3.866,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.4641,3.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.5801,3.799,0;-4.0801,4.6651,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-4.9461,5.1651,0;.25,2.1651,0;-5.8122,5.6651,0;-6.3122,4.799,0;-6.4952,5.4821,0;
Duplicates	ChEBI189565_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p7.sdf