CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18278_s0 (6927)

Formula C₃₃H₅₉NO₁₂P₂

MW 723.78

InChIKey NSVKTXNITHYTDN-YVHNDROSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 107

Rotat_Bonds 28

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.27

logP 6.5237

PSA 220.93

MR 187.213

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -700.26808

PM7_Total_Energy_ev -8937.48098

PM7_Electronic_Energy_ev -109820.04327

PM7_Dipole_Debye 4.94743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.873

PM7_COSMO_Area_square_ang 605.83

PM7_COSMO_Volue_cubic_ang 918.96

PM7_Electron_Affinity_ev 1.873

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -5.4345

PM7_Electronigativity_ev 5.4345

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 4.146257230099677

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

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OP(=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)(O[P@](=O)(OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/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)(H,41,42)/f/h34,39,41H

InChI_3D 1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/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)(H,41,42)/b24-14+,25-16+,26-18-/t27-,29-,30-,31-,32-,33-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,41,35,40,39,37,43,36,42,45,38,44,46,48,47/E:(1,2)(39,40)(41,42)/F:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,41,35,40,39,43,37,42,36,45,38,44,46,48,47/E:(1,2)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;d36s42s44s46;d37s43s45s46;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;s39;s40;s41;s42;s43;/rC:-7.3214,12.0598,0;-7.6977,8.4739,0;-9.7026,5.4772,0;-10.0788,1.8914,0;-7.9657,12.8246,0;-8.3419,9.2387,0;-8.7182,5.6528,0;-10.7231,2.6561,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.6256,13.7649,0;-8.9502,12.649,0;-9.3264,9.0631,0;-8.0739,4.888,0;-11.7076,2.4806,0;-2.7875,-2.264,0;-6.9499,1.4337,0;-7.6616,11.1194,0;-8.0378,7.5335,0;-10.0428,4.5369,0;-9.0944,2.0669,0;-8.0018,10.1791,0;-8.378,6.5932,0;-10.383,3.5965,0;1.4725,3.1448,0;-8.1099,2.2425,0;-6.141,2.5937,0;-5.1565,2.7693,0;-7.1255,2.4181,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-2.6608,.1671,0;-3.3632,4.1049,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.8209,.9759,0;-2.2031,3.296,0;-1.852,1.3271,0;-4.1721,2.9449,0;-3.012,2.136,0;-2.8364,1.1515,0;-3.1876,3.1205,0;-6.8292,12.1476,0;-7.2054,8.5617,0;-10.0248,5.8596,0;-10.2489,1.4212,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-7.1554,13.5948,0;-8.0957,13.935,0;-7.4555,14.2351,0;-9.038,13.1412,0;-8.8624,12.1567,0;-9.4424,12.5612,0;-9.2386,8.5709,0;-9.4142,9.5553,0;-9.8186,8.9753,0;-8.4563,4.5659,0;-7.6915,5.2102,0;-7.7517,4.5057,0;-11.6198,1.9883,0;-11.7954,2.9728,0;-12.1998,2.3928,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-6.4576,1.5214,0;-7.4421,1.3459,0;-6.8621,.9414,0;-7.1914,10.9493,0;-8.1318,11.2895,0;-8.508,7.7036,0;-7.5676,7.3635,0;-9.5726,4.3668,0;-10.513,4.707,0;-9.1822,2.5592,0;-9.0066,1.5747,0;-8.472,10.3491,0;-7.5316,10.009,0;-7.9078,6.4231,0;-8.8482,6.7633,0;-10.8532,3.7666,0;-9.9128,3.4264,0;1.0033,3.3177,0;1.9417,2.9719,0;-8.1977,2.7348,0;-8.0221,1.7503,0;-6.0532,2.1015,0;-6.2288,3.0859,0;-5.2443,3.2615,0;-5.0687,2.2771,0;-7.2132,2.9104,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.991,.5058,0;-2.033,3.7662,0;

Duplicates ChEBI18278_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18278_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18278_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18278_s0.sdf

Formula	C₃₃H₅₉NO₁₂P₂
MW	723.78
InChIKey	NSVKTXNITHYTDN-YVHNDROSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	107
Rotat_Bonds	28
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.27
logP	6.5237
PSA	220.93
MR	187.213
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-700.26808
PM7_Total_Energy_ev	-8937.48098
PM7_Electronic_Energy_ev	-109820.04327
PM7_Dipole_Debye	4.94743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.873
PM7_COSMO_Area_square_ang	605.83
PM7_COSMO_Volue_cubic_ang	918.96
PM7_Electron_Affinity_ev	1.873
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-5.4345
PM7_Electronigativity_ev	5.4345
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	4.146257230099677
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy-[(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OP(=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)(O[P@](=O)(OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/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)(H,41,42)/f/h34,39,41H
InChI_3D	1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/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)(H,41,42)/b24-14+,25-16+,26-18-/t27-,29-,30-,31-,32-,33-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,41,35,40,39,37,43,36,42,45,38,44,46,48,47/E:(1,2)(39,40)(41,42)/F:15,16,17,18,19,21,20,22,23,24,25,1,26,2,27,3,28,4,30,31,32,29,5,6,7,8,33,9,13,10,12,11,14,34,41,35,40,39,43,37,42,36,45,38,44,46,48,47/E:(1,2)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;d36s42s44s46;d37s43s45s46;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;s39;s40;s41;s42;s43;/rC:-7.3214,12.0598,0;-7.6977,8.4739,0;-9.7026,5.4772,0;-10.0788,1.8914,0;-7.9657,12.8246,0;-8.3419,9.2387,0;-8.7182,5.6528,0;-10.7231,2.6561,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.6256,13.7649,0;-8.9502,12.649,0;-9.3264,9.0631,0;-8.0739,4.888,0;-11.7076,2.4806,0;-2.7875,-2.264,0;-6.9499,1.4337,0;-7.6616,11.1194,0;-8.0378,7.5335,0;-10.0428,4.5369,0;-9.0944,2.0669,0;-8.0018,10.1791,0;-8.378,6.5932,0;-10.383,3.5965,0;1.4725,3.1448,0;-8.1099,2.2425,0;-6.141,2.5937,0;-5.1565,2.7693,0;-7.1255,2.4181,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-2.6608,.1671,0;-3.3632,4.1049,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.8209,.9759,0;-2.2031,3.296,0;-1.852,1.3271,0;-4.1721,2.9449,0;-3.012,2.136,0;-2.8364,1.1515,0;-3.1876,3.1205,0;-6.8292,12.1476,0;-7.2054,8.5617,0;-10.0248,5.8596,0;-10.2489,1.4212,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-7.1554,13.5948,0;-8.0957,13.935,0;-7.4555,14.2351,0;-9.038,13.1412,0;-8.8624,12.1567,0;-9.4424,12.5612,0;-9.2386,8.5709,0;-9.4142,9.5553,0;-9.8186,8.9753,0;-8.4563,4.5659,0;-7.6915,5.2102,0;-7.7517,4.5057,0;-11.6198,1.9883,0;-11.7954,2.9728,0;-12.1998,2.3928,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-6.4576,1.5214,0;-7.4421,1.3459,0;-6.8621,.9414,0;-7.1914,10.9493,0;-8.1318,11.2895,0;-8.508,7.7036,0;-7.5676,7.3635,0;-9.5726,4.3668,0;-10.513,4.707,0;-9.1822,2.5592,0;-9.0066,1.5747,0;-8.472,10.3491,0;-7.5316,10.009,0;-7.9078,6.4231,0;-8.8482,6.7633,0;-10.8532,3.7666,0;-9.9128,3.4264,0;1.0033,3.3177,0;1.9417,2.9719,0;-8.1977,2.7348,0;-8.0221,1.7503,0;-6.0532,2.1015,0;-6.2288,3.0859,0;-5.2443,3.2615,0;-5.0687,2.2771,0;-7.2132,2.9104,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.991,.5058,0;-2.033,3.7662,0;
Duplicates	ChEBI18278_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18278_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18278_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18278_s0.sdf