CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183021_s0_p0 (97905)

Formula C₃₃H₆₄NO₉P

MW 649.84

InChIKey MKAGAKSAVIWSSJ-GEMOIWNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 36

Unbranched_Chain 24

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.44

logP 8.1689

PSA 167.58

MR 179.603

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.72705

PM7_Total_Energy_ev -7940.56896

PM7_Electronic_Energy_ev -93217.70156

PM7_Dipole_Debye 6.29247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 626.54

PM7_COSMO_Volue_cubic_ang 871.78

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.642606608335252

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S},5~{Z},19~{Z})-2-methoxyhexacosa-5,19-dienoxy]propoxy]phosphoryl]oxy-propanoic acid

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

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCC/C=CCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC

InChI 1/C33H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(40-2)28-41-26-30(35)27-42-44(38,39)43-29-32(34)33(36)37/h8-9,22-23,30-32,35H,3-7,10-21,24-29,34H2,1-2H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C33H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(40-2)28-41-26-30(35)27-42-44(38,39)43-29-32(34)33(36)37/h8-9,22-23,30-32,35H,3-7,10-21,24-29,34H2,1-2H3,(H,36,37)(H,38,39)/b9-8-,23-22-/t30-,31+,32+/m1/s1

AuxInfo 1/1/N:6,7,12,17,18,13,8,1,2,9,14,19,21,23,25,26,24,22,20,15,10,3,4,11,16,29,30,28,27,33,32,31,5,34,38,35,37,36,39,40,41,43,42,44/E:(36,37)(38,39)/F:6,7,12,17,18,13,8,1,2,9,14,19,21,23,25,26,24,22,20,15,10,3,4,11,16,29,30,28,27,33,32,31,5,34,38,37,35,39,36,40,41,43,42,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s4;s6;s8;s9;s10;s11;s12;s13s17;s14;s15;s19;s20;s21;s22;s23;s24s25;;;;;s5s27;s16s28;s29s30;s31;d5;;s5;s33;;s7s32;s28s29;s27;s30;d36s39s42s43;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;s32;s33;s34;s34;s37;s38;s39;/rC:;-.5,-.866,0;6,-12.1244,0;5.5,-12.9904,0;-3.5,-9.9904,0;-3,5.1962,0;2.5,-10.9904,0;-.5,.866,0;0,-1.7321,0;5.5,-11.2583,0;4.5,-12.9904,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;5,-10.3923,0;3.5,-12.9904,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-4.5,-10.9904,0;1.5,-12.9904,0;-.5,-12.9904,0;-2.5,-12.9904,0;-4.5,-9.9904,0;2.5,-12.9904,0;-1.5,-12.9904,0;-4.5,-8.9904,0;-3,-9.1244,0;-5.5,-12.9904,0;-3,-10.8564,0;-1.5,-11.9904,0;-4.5,-13.9904,0;2.5,-11.9904,0;.5,-12.9904,0;-4.5,-11.9904,0;-3.5,-12.9904,0;-4.5,-12.9904,0;.5,0,0;-1,-.866,0;6.5,-12.1244,0;5.75,-13.4234,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;3,-10.9904,0;2,-10.9904,0;2.5,-10.4904,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.067,-11.5083,0;5.933,-11.0083,0;4.5,-12.4904,0;4.5,-13.4904,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;4.567,-10.6423,0;5.433,-10.1423,0;3.5,-12.4904,0;3.5,-13.4904,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;4.067,-9.7763,0;4.933,-9.2763,0;1.933,-4.0801,0;1.067,-4.5801,0;3.567,-8.9103,0;4.433,-8.4103,0;2.433,-4.9462,0;1.567,-5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;-5,-10.9904,0;-4,-10.9904,0;1.5,-12.4904,0;1.5,-13.4904,0;-.5,-13.4904,0;-.5,-12.4904,0;-2.5,-12.4904,0;-2.5,-13.4904,0;-5,-9.9904,0;2.5,-13.4904,0;-1.5,-13.4904,0;-4.067,-8.7404,0;-4.933,-8.7404,0;-2.5,-10.8564,0;-1.067,-11.7404,0;-4.933,-14.2404,0;

Duplicates ChEBI183021_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183021_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183021_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183021_s0_p0.sdf

Formula	C₃₃H₆₄NO₉P
MW	649.84
InChIKey	MKAGAKSAVIWSSJ-GEMOIWNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	36
Unbranched_Chain	24
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.44
logP	8.1689
PSA	167.58
MR	179.603
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.72705
PM7_Total_Energy_ev	-7940.56896
PM7_Electronic_Energy_ev	-93217.70156
PM7_Dipole_Debye	6.29247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	626.54
PM7_COSMO_Volue_cubic_ang	871.78
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.642606608335252
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S},5~{Z},19~{Z})-2-methoxyhexacosa-5,19-dienoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCCCCCCC=CCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCC/C=CCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C33H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(40-2)28-41-26-30(35)27-42-44(38,39)43-29-32(34)33(36)37/h8-9,22-23,30-32,35H,3-7,10-21,24-29,34H2,1-2H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C33H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(40-2)28-41-26-30(35)27-42-44(38,39)43-29-32(34)33(36)37/h8-9,22-23,30-32,35H,3-7,10-21,24-29,34H2,1-2H3,(H,36,37)(H,38,39)/b9-8-,23-22-/t30-,31+,32+/m1/s1
AuxInfo	1/1/N:6,7,12,17,18,13,8,1,2,9,14,19,21,23,25,26,24,22,20,15,10,3,4,11,16,29,30,28,27,33,32,31,5,34,38,35,37,36,39,40,41,43,42,44/E:(36,37)(38,39)/F:6,7,12,17,18,13,8,1,2,9,14,19,21,23,25,26,24,22,20,15,10,3,4,11,16,29,30,28,27,33,32,31,5,34,38,37,35,39,36,40,41,43,42,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s4;s6;s8;s9;s10;s11;s12;s13s17;s14;s15;s19;s20;s21;s22;s23;s24s25;;;;;s5s27;s16s28;s29s30;s31;d5;;s5;s33;;s7s32;s28s29;s27;s30;d36s39s42s43;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;s32;s33;s34;s34;s37;s38;s39;/rC:;-.5,-.866,0;6,-12.1244,0;5.5,-12.9904,0;-3.5,-9.9904,0;-3,5.1962,0;2.5,-10.9904,0;-.5,.866,0;0,-1.7321,0;5.5,-11.2583,0;4.5,-12.9904,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;5,-10.3923,0;3.5,-12.9904,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-4.5,-10.9904,0;1.5,-12.9904,0;-.5,-12.9904,0;-2.5,-12.9904,0;-4.5,-9.9904,0;2.5,-12.9904,0;-1.5,-12.9904,0;-4.5,-8.9904,0;-3,-9.1244,0;-5.5,-12.9904,0;-3,-10.8564,0;-1.5,-11.9904,0;-4.5,-13.9904,0;2.5,-11.9904,0;.5,-12.9904,0;-4.5,-11.9904,0;-3.5,-12.9904,0;-4.5,-12.9904,0;.5,0,0;-1,-.866,0;6.5,-12.1244,0;5.75,-13.4234,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;3,-10.9904,0;2,-10.9904,0;2.5,-10.4904,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.067,-11.5083,0;5.933,-11.0083,0;4.5,-12.4904,0;4.5,-13.4904,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;4.567,-10.6423,0;5.433,-10.1423,0;3.5,-12.4904,0;3.5,-13.4904,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;4.067,-9.7763,0;4.933,-9.2763,0;1.933,-4.0801,0;1.067,-4.5801,0;3.567,-8.9103,0;4.433,-8.4103,0;2.433,-4.9462,0;1.567,-5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;-5,-10.9904,0;-4,-10.9904,0;1.5,-12.4904,0;1.5,-13.4904,0;-.5,-13.4904,0;-.5,-12.4904,0;-2.5,-12.4904,0;-2.5,-13.4904,0;-5,-9.9904,0;2.5,-13.4904,0;-1.5,-13.4904,0;-4.067,-8.7404,0;-4.933,-8.7404,0;-2.5,-10.8564,0;-1.067,-11.7404,0;-4.933,-14.2404,0;
Duplicates	ChEBI183021_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183021_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183021_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183021_s0_p0.sdf