CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187456_s0_p0 (101878)

Formula C₃₆H₇₀NO₇P

MW 659.93

InChIKey YGXCGMXZNIDWDO-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.83

logP 11.1795

PSA 127.12

MR 191.291

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.00845

PM7_Total_Energy_ev -7800.39296

PM7_Electronic_Energy_ev -98003.1324

PM7_Dipole_Debye 2.23143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 637.87

PM7_COSMO_Volue_cubic_ang 953.34

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.5028655029046587

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (~{Z})-pentadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C36H70NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,28,31,35H,3-11,13,15-27,29-30,32-34,37H2,1-2H3,(H,39,40)/f/h39H

InChI_3D 1S/C36H70NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,28,31,35H,3-11,13,15-27,29-30,32-34,37H2,1-2H3,(H,39,40)/b14-12-,31-28-/t35-/m1/s1

AuxInfo 1/1/N:7,6,13,12,19,18,23,14,26,8,28,1,30,2,31,9,29,27,15,25,20,21,24,16,22,10,17,3,11,32,4,33,34,35,36,5,37,38,39,40,41,43,44,42,45/E:(39,40)/F:7,6,13,12,19,18,23,14,26,8,28,1,30,2,31,9,29,27,15,25,20,21,24,16,22,10,17,3,11,32,4,33,34,35,36,5,37,38,40,39,41,43,44,42,45/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20s22;s21;s23;s25;s26;s27;s28;s29s30;;s32;;;s34s35;s32;d5;;;s4s34;s5s36;s33;s35;d39s40s43s44;s1;s2;s3;s4;s6;s6;s6;s7;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;s37;s37;s40;/rC:;-.5,-.866,0;6.9641,-8.5263,0;6.0981,-9.0263,0;3.5,-7.7942,0;-2.5,4.3301,0;6.9641,5.4737,0;-.5,.866,0;0,-1.7321,0;6.9641,-7.5263,0;3,-6.9282,0;-2,3.4641,0;6.9641,4.4737,0;-1,1.7321,0;.5,-2.5981,0;6.9641,-6.5263,0;2.5,-6.0622,0;-1.5,2.5981,0;6.9641,3.4737,0;1,-3.4641,0;6.9641,-5.5263,0;2,-5.1962,0;6.9641,2.4737,0;1.5,-4.3301,0;6.9641,-4.5263,0;6.9641,1.4737,0;6.9641,-3.5263,0;6.9641,.4737,0;6.9641,-2.5263,0;6.9641,-.5263,0;6.9641,-1.5263,0;-.5981,-8.4282,0;-.0981,-9.2942,0;4.366,-9.0263,0;2.634,-10.0263,0;3.5,-9.5263,0;-1.0981,-7.5622,0;4.5,-7.7942,0;.0359,-11.5263,0;1.4019,-11.8923,0;5.2321,-8.5263,0;3,-8.6603,0;.4019,-10.1603,0;1.768,-10.5263,0;.9019,-11.0263,0;.5,0,0;-1,-.866,0;7.3971,-8.7763,0;6.0981,-9.5263,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;6.4641,5.4737,0;7.4641,5.4737,0;6.9641,5.9737,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;6.4641,-7.5263,0;7.4641,-7.5263,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.567,3.7141,0;-2.433,3.2141,0;7.4641,4.4737,0;6.4641,4.4737,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;6.4641,-6.5263,0;7.4641,-6.5263,0;2.933,-5.8122,0;2.067,-6.3122,0;-1.067,2.8481,0;-1.933,2.3481,0;7.4641,3.4737,0;6.4641,3.4737,0;.567,-3.7141,0;1.433,-3.2141,0;6.4641,-5.5263,0;7.4641,-5.5263,0;2.433,-4.9462,0;1.567,-5.4462,0;7.4641,2.4737,0;6.4641,2.4737,0;1.067,-4.5801,0;1.933,-4.0801,0;6.4641,-4.5263,0;7.4641,-4.5263,0;7.4641,1.4737,0;6.4641,1.4737,0;6.4641,-3.5263,0;7.4641,-3.5263,0;7.4641,.4737,0;6.4641,.4737,0;6.4641,-2.5263,0;7.4641,-2.5263,0;7.4641,-.5263,0;6.4641,-.5263,0;6.4641,-1.5263,0;7.4641,-1.5263,0;-.1651,-8.1782,0;-1.0311,-8.6782,0;-.5311,-9.5442,0;.3349,-9.0442,0;4.616,-9.4593,0;4.116,-8.5933,0;2.384,-9.5933,0;2.884,-10.4593,0;3.75,-9.9593,0;-.8481,-7.1292,0;-1.5981,-7.5622,0;1.1519,-12.3253,0;

Duplicates ChEBI187456_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187456_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187456_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187456_s0_p0.sdf

Formula	C₃₆H₇₀NO₇P
MW	659.93
InChIKey	YGXCGMXZNIDWDO-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.83
logP	11.1795
PSA	127.12
MR	191.291
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.00845
PM7_Total_Energy_ev	-7800.39296
PM7_Electronic_Energy_ev	-98003.1324
PM7_Dipole_Debye	2.23143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	637.87
PM7_COSMO_Volue_cubic_ang	953.34
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.5028655029046587
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C36H70NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,28,31,35H,3-11,13,15-27,29-30,32-34,37H2,1-2H3,(H,39,40)/f/h39H
InChI_3D	1S/C36H70NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,28,31,35H,3-11,13,15-27,29-30,32-34,37H2,1-2H3,(H,39,40)/b14-12-,31-28-/t35-/m1/s1
AuxInfo	1/1/N:7,6,13,12,19,18,23,14,26,8,28,1,30,2,31,9,29,27,15,25,20,21,24,16,22,10,17,3,11,32,4,33,34,35,36,5,37,38,39,40,41,43,44,42,45/E:(39,40)/F:7,6,13,12,19,18,23,14,26,8,28,1,30,2,31,9,29,27,15,25,20,21,24,16,22,10,17,3,11,32,4,33,34,35,36,5,37,38,40,39,41,43,44,42,45/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20s22;s21;s23;s25;s26;s27;s28;s29s30;;s32;;;s34s35;s32;d5;;;s4s34;s5s36;s33;s35;d39s40s43s44;s1;s2;s3;s4;s6;s6;s6;s7;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;s37;s37;s40;/rC:;-.5,-.866,0;6.9641,-8.5263,0;6.0981,-9.0263,0;3.5,-7.7942,0;-2.5,4.3301,0;6.9641,5.4737,0;-.5,.866,0;0,-1.7321,0;6.9641,-7.5263,0;3,-6.9282,0;-2,3.4641,0;6.9641,4.4737,0;-1,1.7321,0;.5,-2.5981,0;6.9641,-6.5263,0;2.5,-6.0622,0;-1.5,2.5981,0;6.9641,3.4737,0;1,-3.4641,0;6.9641,-5.5263,0;2,-5.1962,0;6.9641,2.4737,0;1.5,-4.3301,0;6.9641,-4.5263,0;6.9641,1.4737,0;6.9641,-3.5263,0;6.9641,.4737,0;6.9641,-2.5263,0;6.9641,-.5263,0;6.9641,-1.5263,0;-.5981,-8.4282,0;-.0981,-9.2942,0;4.366,-9.0263,0;2.634,-10.0263,0;3.5,-9.5263,0;-1.0981,-7.5622,0;4.5,-7.7942,0;.0359,-11.5263,0;1.4019,-11.8923,0;5.2321,-8.5263,0;3,-8.6603,0;.4019,-10.1603,0;1.768,-10.5263,0;.9019,-11.0263,0;.5,0,0;-1,-.866,0;7.3971,-8.7763,0;6.0981,-9.5263,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;6.4641,5.4737,0;7.4641,5.4737,0;6.9641,5.9737,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;6.4641,-7.5263,0;7.4641,-7.5263,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.567,3.7141,0;-2.433,3.2141,0;7.4641,4.4737,0;6.4641,4.4737,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;6.4641,-6.5263,0;7.4641,-6.5263,0;2.933,-5.8122,0;2.067,-6.3122,0;-1.067,2.8481,0;-1.933,2.3481,0;7.4641,3.4737,0;6.4641,3.4737,0;.567,-3.7141,0;1.433,-3.2141,0;6.4641,-5.5263,0;7.4641,-5.5263,0;2.433,-4.9462,0;1.567,-5.4462,0;7.4641,2.4737,0;6.4641,2.4737,0;1.067,-4.5801,0;1.933,-4.0801,0;6.4641,-4.5263,0;7.4641,-4.5263,0;7.4641,1.4737,0;6.4641,1.4737,0;6.4641,-3.5263,0;7.4641,-3.5263,0;7.4641,.4737,0;6.4641,.4737,0;6.4641,-2.5263,0;7.4641,-2.5263,0;7.4641,-.5263,0;6.4641,-.5263,0;6.4641,-1.5263,0;7.4641,-1.5263,0;-.1651,-8.1782,0;-1.0311,-8.6782,0;-.5311,-9.5442,0;.3349,-9.0442,0;4.616,-9.4593,0;4.116,-8.5933,0;2.384,-9.5933,0;2.884,-10.4593,0;3.75,-9.9593,0;-.8481,-7.1292,0;-1.5981,-7.5622,0;1.1519,-12.3253,0;
Duplicates	ChEBI187456_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187456_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187456_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187456_s0_p0.sdf