CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17198_s0 (6212)

Formula C₃₃H₅₈NO₉P

MW 643.8

InChIKey BJAFYRSZBSGAET-NWSLXUAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 102

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.8

logP 6.4067

PSA 164.59

MR 176.302

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.27691

PM7_Total_Energy_ev -7859.78413

PM7_Electronic_Energy_ev -94424.9993

PM7_Dipole_Debye 6.65335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 567.87

PM7_COSMO_Volue_cubic_ang 874.53

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 3.2926438627222008

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C

Canonical_SMILES OC[C@H]1O[C@H](O[P@](=O)(OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/f/h34,39H

InChI_3D 1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/b24-14+,25-16+,26-18-/t27-,29-,30-,31-,32-,33-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,40,35,39,38,36,41,43,37,42,44/E:(1,2)(39,40)/F:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,40,35,39,38,41,36,43,37,42,44/E:(1,2)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;s10;s11;s12;s10;s5;s5;s6;s7;s8;s9;;s1;s2;s3;s4;s6s22;s7s23;s8s24;s13;s25;;s31;s21s30s31;s9s10;d9;;s13s14;s11;s12;s29;;s14;s32;d36s41s42s43;s1;s2;s3;s4;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;s38;s39;s40;s41;/rC:6.1029,5.2854,0;2.517,5.6616,0;-.4797,7.6666,0;-4.0655,8.0428,0;6.8677,5.9297,0;3.2818,6.3059,0;-.3041,6.6821,0;-3.3007,8.6871,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;7.808,5.5895,0;6.6921,6.9141,0;3.1062,7.2903,0;-1.0688,6.0378,0;-3.4763,9.6715,0;-2.7875,-2.264,0;-4.5232,4.9138,0;5.1625,5.6255,0;1.5767,6.0018,0;-1.42,8.0067,0;-3.8899,7.0583,0;4.2222,5.9657,0;.6363,6.3419,0;-2.3604,8.3469,0;1.4725,3.1448,0;-3.7144,6.0739,0;-3.3632,4.1049,0;-3.1876,3.1205,0;-3.5388,5.0894,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-2.6608,.1671,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.8209,.9759,0;-1.852,1.3271,0;-3.012,2.136,0;-2.8364,1.1515,0;6.1907,4.7931,0;2.6048,5.1694,0;-.0973,7.9887,0;-4.5357,8.2129,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;7.6379,5.1193,0;7.9781,6.0597,0;8.2782,5.4194,0;7.1843,7.0019,0;6.1999,6.8263,0;6.6043,7.4064,0;2.614,7.2025,0;3.5984,7.3781,0;3.0184,7.7826,0;-1.391,6.4202,0;-.7467,5.6554,0;-1.4512,5.7157,0;-3.9686,9.5837,0;-2.9841,9.7593,0;-3.5641,10.1638,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-4.4354,4.4216,0;-4.611,5.406,0;-5.0155,4.826,0;4.9924,5.1554,0;5.3326,6.0957,0;1.7467,6.4719,0;1.4066,5.5316,0;-1.2499,8.4769,0;-1.5901,7.5365,0;-3.3977,7.1461,0;-4.3822,6.9705,0;4.3923,6.4359,0;4.0521,5.4955,0;.4662,5.8717,0;.8064,6.8121,0;-2.1903,8.8171,0;-2.5305,7.8767,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.2221,6.1616,0;-4.2066,5.9861,0;-3.8554,4.0171,0;-2.871,4.1927,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-3.0465,5.1772,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.991,.5058,0;

Duplicates ChEBI17198_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17198_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17198_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17198_s0.sdf

Formula	C₃₃H₅₈NO₉P
MW	643.8
InChIKey	BJAFYRSZBSGAET-NWSLXUAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	102
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.8
logP	6.4067
PSA	164.59
MR	176.302
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.27691
PM7_Total_Energy_ev	-7859.78413
PM7_Electronic_Energy_ev	-94424.9993
PM7_Dipole_Debye	6.65335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	567.87
PM7_COSMO_Volue_cubic_ang	874.53
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	3.2926438627222008
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C
Canonical_SMILES	OC[C@H]1O[C@H](O[P@](=O)(OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/f/h34,39H
InChI_3D	1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/b24-14+,25-16+,26-18-/t27-,29-,30-,31-,32-,33-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,40,35,39,38,36,41,43,37,42,44/E:(1,2)(39,40)/F:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,40,35,39,38,41,36,43,37,42,44/E:(1,2)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;s10;s11;s12;s10;s5;s5;s6;s7;s8;s9;;s1;s2;s3;s4;s6s22;s7s23;s8s24;s13;s25;;s31;s21s30s31;s9s10;d9;;s13s14;s11;s12;s29;;s14;s32;d36s41s42s43;s1;s2;s3;s4;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;s38;s39;s40;s41;/rC:6.1029,5.2854,0;2.517,5.6616,0;-.4797,7.6666,0;-4.0655,8.0428,0;6.8677,5.9297,0;3.2818,6.3059,0;-.3041,6.6821,0;-3.3007,8.6871,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;7.808,5.5895,0;6.6921,6.9141,0;3.1062,7.2903,0;-1.0688,6.0378,0;-3.4763,9.6715,0;-2.7875,-2.264,0;-4.5232,4.9138,0;5.1625,5.6255,0;1.5767,6.0018,0;-1.42,8.0067,0;-3.8899,7.0583,0;4.2222,5.9657,0;.6363,6.3419,0;-2.3604,8.3469,0;1.4725,3.1448,0;-3.7144,6.0739,0;-3.3632,4.1049,0;-3.1876,3.1205,0;-3.5388,5.0894,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-2.6608,.1671,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.8209,.9759,0;-1.852,1.3271,0;-3.012,2.136,0;-2.8364,1.1515,0;6.1907,4.7931,0;2.6048,5.1694,0;-.0973,7.9887,0;-4.5357,8.2129,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;7.6379,5.1193,0;7.9781,6.0597,0;8.2782,5.4194,0;7.1843,7.0019,0;6.1999,6.8263,0;6.6043,7.4064,0;2.614,7.2025,0;3.5984,7.3781,0;3.0184,7.7826,0;-1.391,6.4202,0;-.7467,5.6554,0;-1.4512,5.7157,0;-3.9686,9.5837,0;-2.9841,9.7593,0;-3.5641,10.1638,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-4.4354,4.4216,0;-4.611,5.406,0;-5.0155,4.826,0;4.9924,5.1554,0;5.3326,6.0957,0;1.7467,6.4719,0;1.4066,5.5316,0;-1.2499,8.4769,0;-1.5901,7.5365,0;-3.3977,7.1461,0;-4.3822,6.9705,0;4.3923,6.4359,0;4.0521,5.4955,0;.4662,5.8717,0;.8064,6.8121,0;-2.1903,8.8171,0;-2.5305,7.8767,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.2221,6.1616,0;-4.2066,5.9861,0;-3.8554,4.0171,0;-2.871,4.1927,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-3.0465,5.1772,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.991,.5058,0;
Duplicates	ChEBI17198_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17198_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17198_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17198_s0.sdf