CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178560_s0_p0 (94681)

Formula C₃₄H₆₆NO₉P

MW 663.87

InChIKey IVTVTYQKHJKCQY-WUPVYKDLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 37

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 9.6864

PSA 164.42

MR 183.923

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -563.13287

PM7_Total_Energy_ev -8092.09379

PM7_Electronic_Energy_ev -100075.11242

PM7_Dipole_Debye 1.53668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 612.3

PM7_COSMO_Volue_cubic_ang 948.22

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 2.7353921563034795

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-[(~{Z})-hexadec-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/f/h37,39H

InChI_3D 1S/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/b27-25-/t31-,32+/m1/s1

AuxInfo 1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,28,29,27,23,19,24,15,20,11,16,7,12,1,8,2,31,32,30,34,33,3,4,35,36,37,39,38,40,41,44,43,42,45/E:(37,38)(39,40)/F:6,5,10,9,14,13,18,17,22,21,26,25,28,29,27,23,19,24,15,20,11,16,7,12,1,8,2,31,32,30,34,33,3,4,35,36,39,37,40,38,41,44,43,42,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s26;s27s28;;;;s4s30;s31s32;s33;d3;d4;;s4;;s2s31;s3s34;s30;s32;d38s40s43s44;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;s34;s35;s35;s39;s40;/rC:;-.5,-.866,0;.7321,-3.4641,0;.5981,-6.6962,0;10.2583,-8.9641,0;-7,12.1244,0;-.5,.866,0;1.5981,-3.9641,0;9.3923,-8.4641,0;-6.5,11.2583,0;-1,1.7321,0;2.4641,-4.4641,0;8.5263,-7.9641,0;-6,10.3923,0;-1.5,2.5981,0;3.3301,-4.9641,0;7.6603,-7.4641,0;-5.5,9.5263,0;-2,3.4641,0;4.1962,-5.4641,0;6.7942,-6.9641,0;-5,8.6603,0;-2.5,4.3301,0;5.0622,-5.9641,0;5.9282,-6.4641,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;10.5083,-8.5311,0;10.0083,-9.3971,0;10.6913,-9.2141,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;5.6782,-6.8971,0;6.1782,-6.0311,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;-3.799,-5.8122,0;

Duplicates ChEBI178560_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p0.sdf

Formula	C₃₄H₆₆NO₉P
MW	663.87
InChIKey	IVTVTYQKHJKCQY-WUPVYKDLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	37
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	9.6864
PSA	164.42
MR	183.923
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-563.13287
PM7_Total_Energy_ev	-8092.09379
PM7_Electronic_Energy_ev	-100075.11242
PM7_Dipole_Debye	1.53668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	612.3
PM7_COSMO_Volue_cubic_ang	948.22
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	2.7353921563034795
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-[(~{Z})-hexadec-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/f/h37,39H
InChI_3D	1S/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/b27-25-/t31-,32+/m1/s1
AuxInfo	1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,28,29,27,23,19,24,15,20,11,16,7,12,1,8,2,31,32,30,34,33,3,4,35,36,37,39,38,40,41,44,43,42,45/E:(37,38)(39,40)/F:6,5,10,9,14,13,18,17,22,21,26,25,28,29,27,23,19,24,15,20,11,16,7,12,1,8,2,31,32,30,34,33,3,4,35,36,39,37,40,38,41,44,43,42,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s26;s27s28;;;;s4s30;s31s32;s33;d3;d4;;s4;;s2s31;s3s34;s30;s32;d38s40s43s44;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;s34;s35;s35;s39;s40;/rC:;-.5,-.866,0;.7321,-3.4641,0;.5981,-6.6962,0;10.2583,-8.9641,0;-7,12.1244,0;-.5,.866,0;1.5981,-3.9641,0;9.3923,-8.4641,0;-6.5,11.2583,0;-1,1.7321,0;2.4641,-4.4641,0;8.5263,-7.9641,0;-6,10.3923,0;-1.5,2.5981,0;3.3301,-4.9641,0;7.6603,-7.4641,0;-5.5,9.5263,0;-2,3.4641,0;4.1962,-5.4641,0;6.7942,-6.9641,0;-5,8.6603,0;-2.5,4.3301,0;5.0622,-5.9641,0;5.9282,-6.4641,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;10.5083,-8.5311,0;10.0083,-9.3971,0;10.6913,-9.2141,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;5.6782,-6.8971,0;6.1782,-6.0311,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;-3.799,-5.8122,0;
Duplicates	ChEBI178560_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178560_s0_p0.sdf