CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191323_s0_p0 (105161)

Formula C₃₉H₈₀NO₇P

MW 706.04

InChIKey FENSRZKRANTRCP-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 42

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 13.95

logP 12.4502

PSA 127.12

MR 206.66

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.158

PM7_Total_Energy_ev -8305.83917

PM7_Electronic_Energy_ev -96777.1324

PM7_Dipole_Debye 2.80483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 780.84

PM7_COSMO_Volue_cubic_ang 1021.71

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 9.513

PM7_Global_Hardness_ev 4.7565

PM7_Global_Softness_ev 0.21023862083464734

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.189125

PM7_Electrophilicity_ev 2.648520997582256

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43)/t38-/m1/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,36,37,38,39,1,40,41,42,43,45,46,47,44,48/E:(42,43)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,36,37,38,39,1,40,41,43,42,45,46,47,44,48/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s33;s34;;;s37s38;s34;d1;;;s1s39;s35s37;s36;s38;d42s43s46s47;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;s38;s39;s40;s40;s43;/rC:;-7.5,-12.9904,0;17.3205,-8.2679,0;-.5,-.866,0;-7,-12.1244,0;16.4545,-7.7679,0;-1,-1.7321,0;-6.5,-11.2583,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-6,-10.3923,0;14.7224,-6.7679,0;-2,-3.4641,0;-5.5,-9.5263,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-5,-8.6603,0;12.9904,-5.7679,0;-3,-5.1962,0;-4.5,-7.7942,0;12.1244,-5.2679,0;-3.5,-6.0622,0;-4,-6.9282,0;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;-4.0981,.634,0;2.5981,.2321,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.4641,3.7321,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;12.7404,-6.201,0;13.2404,-5.3349,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;11.8744,-5.701,0;12.3744,-4.8349,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;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;-3.6651,.384,0;-4.5311,.884,0;2.3481,-.201,0;2.8481,.6651,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;-2.3481,4.5311,0;

Duplicates ChEBI191323_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191323_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191323_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191323_s0_p0.sdf

Formula	C₃₉H₈₀NO₇P
MW	706.04
InChIKey	FENSRZKRANTRCP-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	42
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	13.95
logP	12.4502
PSA	127.12
MR	206.66
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.158
PM7_Total_Energy_ev	-8305.83917
PM7_Electronic_Energy_ev	-96777.1324
PM7_Dipole_Debye	2.80483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	780.84
PM7_COSMO_Volue_cubic_ang	1021.71
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	9.513
PM7_Global_Hardness_ev	4.7565
PM7_Global_Softness_ev	0.21023862083464734
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.189125
PM7_Electrophilicity_ev	2.648520997582256
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43)/t38-/m1/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,36,37,38,39,1,40,41,42,43,45,46,47,44,48/E:(42,43)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,36,37,38,39,1,40,41,43,42,45,46,47,44,48/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s33;s34;;;s37s38;s34;d1;;;s1s39;s35s37;s36;s38;d42s43s46s47;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;s38;s39;s40;s40;s43;/rC:;-7.5,-12.9904,0;17.3205,-8.2679,0;-.5,-.866,0;-7,-12.1244,0;16.4545,-7.7679,0;-1,-1.7321,0;-6.5,-11.2583,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-6,-10.3923,0;14.7224,-6.7679,0;-2,-3.4641,0;-5.5,-9.5263,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-5,-8.6603,0;12.9904,-5.7679,0;-3,-5.1962,0;-4.5,-7.7942,0;12.1244,-5.2679,0;-3.5,-6.0622,0;-4,-6.9282,0;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;-4.0981,.634,0;2.5981,.2321,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.4641,3.7321,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;12.7404,-6.201,0;13.2404,-5.3349,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;11.8744,-5.701,0;12.3744,-4.8349,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;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;-3.6651,.384,0;-4.5311,.884,0;2.3481,-.201,0;2.8481,.6651,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;-2.3481,4.5311,0;
Duplicates	ChEBI191323_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191323_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191323_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191323_s0_p0.sdf