CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104957_s0 (5146)

Formula C₁₈H₃₅NO₁₂P₂

MW 519.42

InChIKey WUTCUVVGIBLPJT-PWQYDOHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 19

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 0.36

logP 1.3442

PSA 220.93

MR 116.53

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.65635

PM7_Total_Energy_ev -6770.79096

PM7_Electronic_Energy_ev -65199.442

PM7_Dipole_Debye 7.71146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 420.88

PM7_COSMO_Volue_cubic_ang 596.77

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 3.5140972475391905

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(3~{R})-3,7-dimethyloct-6-enoxy]-hydroxy-phosphoryl] hydrogen phosphate

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

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

InChI 1/C18H35NO12P2/c1-11(2)6-5-7-12(3)8-9-28-32(24,25)31-33(26,27)30-18-15(19-13(4)21)17(23)16(22)14(10-20)29-18/h6,12,14-18,20,22-23H,5,7-10H2,1-4H3,(H,19,21)(H,24,25)(H,26,27)/f/h19,24,26H

InChI_3D 1S/C18H35NO12P2/c1-11(2)6-5-7-12(3)8-9-28-32(24,25)31-33(26,27)30-18-15(19-13(4)21)17(23)16(22)14(10-20)29-18/h6,12,14-18,20,22-23H,5,7-10H2,1-4H3,(H,19,21)(H,24,25)(H,26,27)/t12-,14-,15-,16+,17-,18+/m1/s1

AuxInfo 1/1/N:9,10,12,11,13,1,15,16,17,14,2,18,3,7,4,6,5,8,19,26,20,25,24,22,28,21,27,30,23,29,31,33,32/E:(1,2)(24,25)(26,27)/F:9,10,12,11,13,1,15,16,17,14,2,18,3,7,4,6,5,8,19,26,20,25,24,28,22,27,21,30,23,29,31,33,32/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s4;s2;s2;s3;;s1;s7;s13;;s16;s12s15s16;s3s4;d3;;;s7s8;s5;s6;s14;;;s8;s17;;d21s27s29s31;d22s28s30s31;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;s26;s27;s28;/rC:-7.6522,5.3715,0;-6.8874,6.0158,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.063,7.0003,0;-5.9471,5.6756,0;-2.7875,-2.264,0;-8.1099,2.2425,0;-7.4766,4.387,0;1.4725,3.1448,0;-7.301,3.4026,0;-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;-8.1224,5.5416,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-7.5552,6.9125,0;-6.5708,7.0881,0;-7.1508,7.4925,0;-5.777,6.1458,0;-6.1172,5.2055,0;-5.4769,5.5055,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-8.0221,1.7503,0;-8.1977,2.7348,0;-8.6022,2.1547,0;-6.9844,4.4748,0;-7.9689,4.2993,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.8088,3.4904,0;-7.7933,3.3148,0;-6.0532,2.1015,0;-6.2288,3.0859,0;-5.2443,3.2615,0;-5.0687,2.2771,0;-7.0377,1.9259,0;-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 CHEMBL104957_s0;CHEMBL4080798_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104957_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104957_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104957_s0.sdf

Formula	C₁₈H₃₅NO₁₂P₂
MW	519.42
InChIKey	WUTCUVVGIBLPJT-PWQYDOHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	19
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	0.36
logP	1.3442
PSA	220.93
MR	116.53
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.65635
PM7_Total_Energy_ev	-6770.79096
PM7_Electronic_Energy_ev	-65199.442
PM7_Dipole_Debye	7.71146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	420.88
PM7_COSMO_Volue_cubic_ang	596.77
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	3.5140972475391905
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(3~{R})-3,7-dimethyloct-6-enoxy]-hydroxy-phosphoryl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[P@](=O)(O[P@@](=O)(OCC[C@@H](CCC=C(C)C)C)O)O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI	1/C18H35NO12P2/c1-11(2)6-5-7-12(3)8-9-28-32(24,25)31-33(26,27)30-18-15(19-13(4)21)17(23)16(22)14(10-20)29-18/h6,12,14-18,20,22-23H,5,7-10H2,1-4H3,(H,19,21)(H,24,25)(H,26,27)/f/h19,24,26H
InChI_3D	1S/C18H35NO12P2/c1-11(2)6-5-7-12(3)8-9-28-32(24,25)31-33(26,27)30-18-15(19-13(4)21)17(23)16(22)14(10-20)29-18/h6,12,14-18,20,22-23H,5,7-10H2,1-4H3,(H,19,21)(H,24,25)(H,26,27)/t12-,14-,15-,16+,17-,18+/m1/s1
AuxInfo	1/1/N:9,10,12,11,13,1,15,16,17,14,2,18,3,7,4,6,5,8,19,26,20,25,24,22,28,21,27,30,23,29,31,33,32/E:(1,2)(24,25)(26,27)/F:9,10,12,11,13,1,15,16,17,14,2,18,3,7,4,6,5,8,19,26,20,25,24,28,22,27,21,30,23,29,31,33,32/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s4;s2;s2;s3;;s1;s7;s13;;s16;s12s15s16;s3s4;d3;;;s7s8;s5;s6;s14;;;s8;s17;;d21s27s29s31;d22s28s30s31;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;s26;s27;s28;/rC:-7.6522,5.3715,0;-6.8874,6.0158,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.063,7.0003,0;-5.9471,5.6756,0;-2.7875,-2.264,0;-8.1099,2.2425,0;-7.4766,4.387,0;1.4725,3.1448,0;-7.301,3.4026,0;-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;-8.1224,5.5416,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-7.5552,6.9125,0;-6.5708,7.0881,0;-7.1508,7.4925,0;-5.777,6.1458,0;-6.1172,5.2055,0;-5.4769,5.5055,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-8.0221,1.7503,0;-8.1977,2.7348,0;-8.6022,2.1547,0;-6.9844,4.4748,0;-7.9689,4.2993,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.8088,3.4904,0;-7.7933,3.3148,0;-6.0532,2.1015,0;-6.2288,3.0859,0;-5.2443,3.2615,0;-5.0687,2.2771,0;-7.0377,1.9259,0;-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	CHEMBL104957_s0;CHEMBL4080798_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104957_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104957_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104957_s0.sdf