CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187342_s0_p7 (101771)

Formula C₃₈H₇₈NO₇P

MW 692.01

InChIKey OHWPAQWILFPPLT-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 41

Unbranched_Chain 22

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.79

logP 10.643

PSA 128.74

MR 203.11

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.56636

PM7_Total_Energy_ev -8155.31859

PM7_Electronic_Energy_ev -95728.50039

PM7_Dipole_Debye 8.78119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev 0.738

PM7_COSMO_Area_square_ang 756.92

PM7_COSMO_Volue_cubic_ang 976.09

PM7_Electron_Affinity_ev -0.738

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 9.5

PM7_Global_Hardness_ev 4.75

PM7_Global_Softness_ev 0.21052631578947367

PM7_Chemical_Potential_ev -4.012

PM7_Electronigativity_ev 4.012

PM7_Back_Donation_Energy_ev -1.1875

PM7_Electrophilicity_ev 1.6943309473684212

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-icosoxy-2-tridecanoyloxy-propyl] phosphate

SMILES C(=O)(CCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C38H78NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36,39H2,1-2H3,(H,41,42)/f/h39H

InChI_3D 1S/C38H78NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36,39H2,1-2H3,(H,41,42)/p+1/t37-/m1/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,25,26,27,28,16,29,13,30,10,31,7,32,4,33,34,35,36,37,38,1,39,40,41,42,44,45,46,43,47/E:(41,42)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s32;s33;;;s36s37;s33;d1;;;s1s38;s34s36;s35;s37;d41s42s45s46;s2;s2;s2;s3;s3;s3;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;s35;s36;s36;s37;s37;s38;s39;s39;s39;/rC:;-6,-10.3923,0;19.0526,-9.2679,0;-.5,-.866,0;-5.5,-9.5263,0;18.1865,-8.7679,0;-1,-1.7321,0;-5,-8.6603,0;17.3205,-8.2679,0;-1.5,-2.5981,0;-4.5,-7.7942,0;16.4545,-7.7679,0;-2,-3.4641,0;-4,-6.9282,0;15.5885,-7.2679,0;-2.5,-4.3301,0;-3.5,-6.0622,0;14.7224,-6.7679,0;-3,-5.1962,0;13.8564,-6.2679,0;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,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;3,6.9282,0;2.5981,.2321,0;2.5,6.0622,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;3.5,7.7942,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;-.5,.866,0;1.7321,.7321,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;18.8026,-9.701,0;19.3026,-8.8349,0;19.4856,-9.5179,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;18.4365,-8.3349,0;17.9365,-9.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;17.5705,-7.8349,0;17.0705,-8.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;16.7045,-7.3349,0;16.2045,-8.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;15.8385,-6.8349,0;15.3385,-7.701,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;14.4724,-7.201,0;14.9724,-6.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;13.6064,-6.701,0;14.1064,-5.8349,0;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;2.567,7.1782,0;3.433,6.6782,0;2.3481,-.201,0;2.8481,.6651,0;2.067,6.3122,0;2.933,5.8122,0;1.116,1.6651,0;.616,.799,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;

Duplicates ChEBI187342_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187342_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187342_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187342_s0_p7.sdf

Formula	C₃₈H₇₈NO₇P
MW	692.01
InChIKey	OHWPAQWILFPPLT-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	41
Unbranched_Chain	22
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.79
logP	10.643
PSA	128.74
MR	203.11
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.56636
PM7_Total_Energy_ev	-8155.31859
PM7_Electronic_Energy_ev	-95728.50039
PM7_Dipole_Debye	8.78119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	0.738
PM7_COSMO_Area_square_ang	756.92
PM7_COSMO_Volue_cubic_ang	976.09
PM7_Electron_Affinity_ev	-0.738
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	9.5
PM7_Global_Hardness_ev	4.75
PM7_Global_Softness_ev	0.21052631578947367
PM7_Chemical_Potential_ev	-4.012
PM7_Electronigativity_ev	4.012
PM7_Back_Donation_Energy_ev	-1.1875
PM7_Electrophilicity_ev	1.6943309473684212
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-icosoxy-2-tridecanoyloxy-propyl] phosphate
SMILES	C(=O)(CCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C38H78NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36,39H2,1-2H3,(H,41,42)/f/h39H
InChI_3D	1S/C38H78NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36,39H2,1-2H3,(H,41,42)/p+1/t37-/m1/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,25,26,27,28,16,29,13,30,10,31,7,32,4,33,34,35,36,37,38,1,39,40,41,42,44,45,46,43,47/E:(41,42)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s32;s33;;;s36s37;s33;d1;;;s1s38;s34s36;s35;s37;d41s42s45s46;s2;s2;s2;s3;s3;s3;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;s35;s36;s36;s37;s37;s38;s39;s39;s39;/rC:;-6,-10.3923,0;19.0526,-9.2679,0;-.5,-.866,0;-5.5,-9.5263,0;18.1865,-8.7679,0;-1,-1.7321,0;-5,-8.6603,0;17.3205,-8.2679,0;-1.5,-2.5981,0;-4.5,-7.7942,0;16.4545,-7.7679,0;-2,-3.4641,0;-4,-6.9282,0;15.5885,-7.2679,0;-2.5,-4.3301,0;-3.5,-6.0622,0;14.7224,-6.7679,0;-3,-5.1962,0;13.8564,-6.2679,0;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,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;3,6.9282,0;2.5981,.2321,0;2.5,6.0622,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;3.5,7.7942,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;-.5,.866,0;1.7321,.7321,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;18.8026,-9.701,0;19.3026,-8.8349,0;19.4856,-9.5179,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;18.4365,-8.3349,0;17.9365,-9.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;17.5705,-7.8349,0;17.0705,-8.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;16.7045,-7.3349,0;16.2045,-8.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;15.8385,-6.8349,0;15.3385,-7.701,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;14.4724,-7.201,0;14.9724,-6.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;13.6064,-6.701,0;14.1064,-5.8349,0;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;2.567,7.1782,0;3.433,6.6782,0;2.3481,-.201,0;2.8481,.6651,0;2.067,6.3122,0;2.933,5.8122,0;1.116,1.6651,0;.616,.799,0;.067,2.8481,0;.933,2.3481,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;
Duplicates	ChEBI187342_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187342_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187342_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187342_s0_p7.sdf