CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189564_s0_p7 (103763)

Formula C₃₆H₆₉NO₉P

MW 690.92

InChIKey YHFQOJAJZJQFEQ-CMTLFIDLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 118

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 39

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.98

logP 9.0495

PSA 166.04

MR 194.794

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -621.00509

PM7_Total_Energy_ev -8380.71666

PM7_Electronic_Energy_ev -102308.01126

PM7_Dipole_Debye 19.81357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.963

PM7_LUMO_Energy_ev 2.96

PM7_COSMO_Area_square_ang 676.49

PM7_COSMO_Volue_cubic_ang 969.57

PM7_Electron_Affinity_ev -2.96

PM7_Ionization_Energy_ev 5.963

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -1.5015

PM7_Electronigativity_ev 1.5015

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 0.25266191303373303

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C36H70NO9P/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/h27,29,33-34H,3-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/p-1/fC36H69NO9P/h37H/q-1

InChI_3D 1S/C36H70NO9P/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/h27,29,33-34H,3-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/p+1/b29-27-/t33-,34+/m1/s1

AuxInfo 1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,28,30,31,29,27,23,19,24,15,20,11,16,7,12,1,8,2,33,34,32,36,35,3,4,37,38,39,41,40,42,43,46,45,44,47/E:(39,40)(41,42)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s26;s27;s28;s29s30;;;;s4s32;s33s34;s35;d3;d4;;s4;;s2s33;s3s36;s32;s34;d40s42s45s46;s1;s2;s5;s5;s5;s6;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,-.866,0;-3.366,-1.0981,0;-4.634,-8.2942,0;-12.8923,4.4019,0;-8,13.8564,0;-.5,.866,0;-4.2321,-.5981,0;-12.0263,3.9019,0;-7.5,12.9904,0;-1,1.7321,0;-5.0981,-.0981,0;-11.1603,3.4019,0;-7,12.1244,0;-1.5,2.5981,0;-5.9641,.4019,0;-10.2942,2.9019,0;-6.5,11.2583,0;-2,3.4641,0;-6.8301,.9019,0;-9.4282,2.4019,0;-6,10.3923,0;-2.5,4.3301,0;-7.6962,1.4019,0;-8.5622,1.9019,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-2.5,-.5981,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.134,-5.6962,0;-1.5,-.866,0;-3.366,-2.0981,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-12.6423,4.8349,0;-13.1423,3.9689,0;-13.3253,4.6519,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-3.9821,-.1651,0;-4.4821,-1.0311,0;-12.2763,3.4689,0;-11.7763,4.3349,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-4.8481,.3349,0;-5.3481,-.5311,0;-11.4103,2.9689,0;-10.9103,3.8349,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.7141,.8349,0;-6.2141,-.0311,0;-10.5442,2.4689,0;-10.0442,3.3349,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.5801,1.3349,0;-7.0801,.4689,0;-9.6782,1.9689,0;-9.1782,2.8349,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.4462,1.8349,0;-7.9462,.9689,0;-8.8122,1.4689,0;-8.3122,2.3349,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;

Duplicates ChEBI189564_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p7.sdf

Formula	C₃₆H₆₉NO₉P
MW	690.92
InChIKey	YHFQOJAJZJQFEQ-CMTLFIDLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	118
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	39
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.98
logP	9.0495
PSA	166.04
MR	194.794
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-621.00509
PM7_Total_Energy_ev	-8380.71666
PM7_Electronic_Energy_ev	-102308.01126
PM7_Dipole_Debye	19.81357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.963
PM7_LUMO_Energy_ev	2.96
PM7_COSMO_Area_square_ang	676.49
PM7_COSMO_Volue_cubic_ang	969.57
PM7_Electron_Affinity_ev	-2.96
PM7_Ionization_Energy_ev	5.963
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-1.5015
PM7_Electronigativity_ev	1.5015
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	0.25266191303373303
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-dodecanoyloxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C36H70NO9P/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/h27,29,33-34H,3-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/p-1/fC36H69NO9P/h37H/q-1
InChI_3D	1S/C36H70NO9P/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/h27,29,33-34H,3-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/p+1/b29-27-/t33-,34+/m1/s1
AuxInfo	1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,28,30,31,29,27,23,19,24,15,20,11,16,7,12,1,8,2,33,34,32,36,35,3,4,37,38,39,41,40,42,43,46,45,44,47/E:(39,40)(41,42)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s26;s27;s28;s29s30;;;;s4s32;s33s34;s35;d3;d4;;s4;;s2s33;s3s36;s32;s34;d40s42s45s46;s1;s2;s5;s5;s5;s6;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,-.866,0;-3.366,-1.0981,0;-4.634,-8.2942,0;-12.8923,4.4019,0;-8,13.8564,0;-.5,.866,0;-4.2321,-.5981,0;-12.0263,3.9019,0;-7.5,12.9904,0;-1,1.7321,0;-5.0981,-.0981,0;-11.1603,3.4019,0;-7,12.1244,0;-1.5,2.5981,0;-5.9641,.4019,0;-10.2942,2.9019,0;-6.5,11.2583,0;-2,3.4641,0;-6.8301,.9019,0;-9.4282,2.4019,0;-6,10.3923,0;-2.5,4.3301,0;-7.6962,1.4019,0;-8.5622,1.9019,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-6,-8.6603,0;-2.5,-.5981,0;-3.7679,-7.7942,0;-4.866,-4.6962,0;-4.634,-9.2942,0;-3.134,-5.6962,0;-1.5,-.866,0;-3.366,-2.0981,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-12.6423,4.8349,0;-13.1423,3.9689,0;-13.3253,4.6519,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-3.9821,-.1651,0;-4.4821,-1.0311,0;-12.2763,3.4689,0;-11.7763,4.3349,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-4.8481,.3349,0;-5.3481,-.5311,0;-11.4103,2.9689,0;-10.9103,3.8349,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.7141,.8349,0;-6.2141,-.0311,0;-10.5442,2.4689,0;-10.0442,3.3349,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.5801,1.3349,0;-7.0801,.4689,0;-9.6782,1.9689,0;-9.1782,2.8349,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.4462,1.8349,0;-7.9462,.9689,0;-8.8122,1.4689,0;-8.3122,2.3349,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;
Duplicates	ChEBI189564_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p7.sdf