CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191309_s0_p7 (105148)

Formula C₃₈H₆₉NO₁₀P

MW 730.94

InChIKey QPLGPOYWQGNODB-QIXQHPHINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 121

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 40

Unbranched_Chain 17

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 7.25

logP 8.7847

PSA 183.11

MR 204.134

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -653.00045

PM7_Total_Energy_ev -8921.74622

PM7_Electronic_Energy_ev -109328.30052

PM7_Dipole_Debye 22.564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.241

PM7_LUMO_Energy_ev 2.286

PM7_COSMO_Area_square_ang 687.07

PM7_COSMO_Volue_cubic_ang 973.74

PM7_Electron_Affinity_ev -2.286

PM7_Ionization_Energy_ev 6.241

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -1.9775

PM7_Electronigativity_ev 1.9775

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 0.45860282045267975

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34-35H,3-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H69NO10P/h39H/q-1

InChI_3D 1S/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34-35H,3-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b13-11-,17-16-/t34-,35+/m1/s1

AuxInfo 1/1/N:8,9,15,16,21,22,17,26,11,29,3,31,1,33,10,2,4,12,32,18,30,23,28,27,24,25,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23s25;s24;s26;s28;s29;s30;s31s32;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s8;s8;s8;s9;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;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;10,-4.2679,0;2,-5.1962,0;9.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,15.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,14.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,13.2321,0;9.866,9.2321,0;9.866,12.2321,0;9.866,10.2321,0;9.866,11.2321,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,-4.2679,0;9,1.7321,0;9,-5.2679,0;10.7321,3.7321,0;8,3.4641,0;10.5,-3.4019,0;8,-1.2679,0;10.5,-5.134,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,17.2321,0;9.366,17.2321,0;9.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,16.2321,0;10.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,15.2321,0;10.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,14.2321,0;10.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,11.2321,0;10.366,11.2321,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;8.5,-4.2679,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;

Duplicates ChEBI191309_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191309_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191309_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191309_s0_p7.sdf

Formula	C₃₈H₆₉NO₁₀P
MW	730.94
InChIKey	QPLGPOYWQGNODB-QIXQHPHINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	121
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	40
Unbranched_Chain	17
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	7.25
logP	8.7847
PSA	183.11
MR	204.134
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-653.00045
PM7_Total_Energy_ev	-8921.74622
PM7_Electronic_Energy_ev	-109328.30052
PM7_Dipole_Debye	22.564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.241
PM7_LUMO_Energy_ev	2.286
PM7_COSMO_Area_square_ang	687.07
PM7_COSMO_Volue_cubic_ang	973.74
PM7_Electron_Affinity_ev	-2.286
PM7_Ionization_Energy_ev	6.241
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-1.9775
PM7_Electronigativity_ev	1.9775
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	0.45860282045267975
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34-35H,3-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H69NO10P/h39H/q-1
InChI_3D	1S/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34-35H,3-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b13-11-,17-16-/t34-,35+/m1/s1
AuxInfo	1/1/N:8,9,15,16,21,22,17,26,11,29,3,31,1,33,10,2,4,12,32,18,30,23,28,27,24,25,19,20,13,14,35,36,34,38,37,5,6,7,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23s25;s24;s26;s28;s29;s30;s31s32;;;;s7s34;s35s36;s37;d5;d6;d7;;s7;;s5s35;s6s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s8;s8;s8;s9;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;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;10,-4.2679,0;2,-5.1962,0;9.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,15.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,14.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,13.2321,0;9.866,9.2321,0;9.866,12.2321,0;9.866,10.2321,0;9.866,11.2321,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,-4.2679,0;9,1.7321,0;9,-5.2679,0;10.7321,3.7321,0;8,3.4641,0;10.5,-3.4019,0;8,-1.2679,0;10.5,-5.134,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,17.2321,0;9.366,17.2321,0;9.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,16.2321,0;10.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,15.2321,0;10.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,14.2321,0;10.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,11.2321,0;10.366,11.2321,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;8.5,-4.2679,0;9.5,1.7321,0;8.5,-5.2679,0;9.5,-5.2679,0;9,-5.7679,0;
Duplicates	ChEBI191309_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191309_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191309_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191309_s0_p7.sdf