CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110111_s0 (10902)

Formula C₂₅H₄₇NO₉

MW 505.65

InChIKey LEBBDRXHHNYZIA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 26

Unbranched_Chain 15

Chiral_Centers 7

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 3.01

logP 1.8825

PSA 168.94

MR 132.233

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.05736

PM7_Total_Energy_ev -6550.55078

PM7_Electronic_Energy_ev -63717.00944

PM7_Dipole_Debye 3.52425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 533.65

PM7_COSMO_Volue_cubic_ang 659.44

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 2.2002997600156724

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] ~{N}-[(~{Z},1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]carbamate

SMILES C(=CC(C(CO)NC(=O)OC1C(C(C(C(O1)CO)O)O)O)O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C[C@H]([C@H](NC(=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO)O

InChI 1/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33)/f/h26H

InChI_3D 1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33)/b15-14-/t18-,19-,20-,21+,22+,23-,24+/m1/s1

AuxInfo 1/1/N:9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,23,11,25,24,7,5,4,6,8,3,26,33,32,34,30,29,31,27,28,35/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s2;s23s24;s3s25;d3;s7s8;s4;s5;s6;s11;s23;s24;s3s8;s1;s2;s4;s5;s6;s7;s8;s9;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;s25;s26;s29;s30;s31;s32;s33;s34;/rC:-.7832,5.9837,0;-1.1289,5.0453,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.1002,15.975,0;-1.423,6.7522,0;-2.5903,1.1954,0;-8.4605,15.2065,0;-2.0628,7.5208,0;-7.8207,14.4379,0;-2.7025,8.2894,0;-7.1809,13.6693,0;-3.3423,9.0579,0;-6.5412,12.9008,0;-3.9821,9.8265,0;-5.9014,12.1322,0;-4.6218,10.5951,0;-5.2616,11.3636,0;1.048,5.5563,0;-.4892,4.2767,0;.2794,4.9165,0;.9192,4.1479,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.8165,6.1961,0;-1.2577,3.637,0;1.2132,2.441,0;-.2905,6.0685,0;-1.6217,4.9604,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-8.716,16.2949,0;-9.4845,15.6551,0;-9.4201,16.3593,0;-1.8073,6.4323,0;-1.0387,7.0721,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.8447,14.8866,0;-8.0762,15.5263,0;-2.4471,7.2009,0;-1.6785,7.8407,0;-8.205,14.118,0;-7.4364,14.7578,0;-2.3183,8.6092,0;-3.0868,7.9695,0;-7.5652,13.3494,0;-6.7966,13.9892,0;-2.958,9.3778,0;-3.7266,8.738,0;-6.9254,12.5809,0;-6.1569,13.2206,0;-3.5978,10.1464,0;-4.3664,9.5066,0;-6.2857,11.8123,0;-5.5171,12.4521,0;-4.2376,10.9149,0;-5.0061,10.2752,0;-5.6459,11.0437,0;-4.8773,11.6835,0;.7281,5.9406,0;1.3678,5.172,0;-.1693,3.8925,0;-.0405,5.3008,0;1.4119,4.2328,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;1.7316,6.6888,0;-1.7269,3.8098,0;

Duplicates CHEMBL110111_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110111_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110111_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110111_s0.sdf

Formula	C₂₅H₄₇NO₉
MW	505.65
InChIKey	LEBBDRXHHNYZIA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	26
Unbranched_Chain	15
Chiral_Centers	7
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	3.01
logP	1.8825
PSA	168.94
MR	132.233
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.05736
PM7_Total_Energy_ev	-6550.55078
PM7_Electronic_Energy_ev	-63717.00944
PM7_Dipole_Debye	3.52425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	533.65
PM7_COSMO_Volue_cubic_ang	659.44
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	2.2002997600156724
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] ~{N}-[(~{Z},1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]carbamate
SMILES	C(=CC(C(CO)NC(=O)OC1C(C(C(C(O1)CO)O)O)O)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C[C@H]([C@H](NC(=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO)O
InChI	1/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33)/f/h26H
InChI_3D	1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33)/b15-14-/t18-,19-,20-,21+,22+,23-,24+/m1/s1
AuxInfo	1/1/N:9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,23,11,25,24,7,5,4,6,8,3,26,33,32,34,30,29,31,27,28,35/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s2;s23s24;s3s25;d3;s7s8;s4;s5;s6;s11;s23;s24;s3s8;s1;s2;s4;s5;s6;s7;s8;s9;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;s25;s26;s29;s30;s31;s32;s33;s34;/rC:-.7832,5.9837,0;-1.1289,5.0453,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.1002,15.975,0;-1.423,6.7522,0;-2.5903,1.1954,0;-8.4605,15.2065,0;-2.0628,7.5208,0;-7.8207,14.4379,0;-2.7025,8.2894,0;-7.1809,13.6693,0;-3.3423,9.0579,0;-6.5412,12.9008,0;-3.9821,9.8265,0;-5.9014,12.1322,0;-4.6218,10.5951,0;-5.2616,11.3636,0;1.048,5.5563,0;-.4892,4.2767,0;.2794,4.9165,0;.9192,4.1479,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.8165,6.1961,0;-1.2577,3.637,0;1.2132,2.441,0;-.2905,6.0685,0;-1.6217,4.9604,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-8.716,16.2949,0;-9.4845,15.6551,0;-9.4201,16.3593,0;-1.8073,6.4323,0;-1.0387,7.0721,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.8447,14.8866,0;-8.0762,15.5263,0;-2.4471,7.2009,0;-1.6785,7.8407,0;-8.205,14.118,0;-7.4364,14.7578,0;-2.3183,8.6092,0;-3.0868,7.9695,0;-7.5652,13.3494,0;-6.7966,13.9892,0;-2.958,9.3778,0;-3.7266,8.738,0;-6.9254,12.5809,0;-6.1569,13.2206,0;-3.5978,10.1464,0;-4.3664,9.5066,0;-6.2857,11.8123,0;-5.5171,12.4521,0;-4.2376,10.9149,0;-5.0061,10.2752,0;-5.6459,11.0437,0;-4.8773,11.6835,0;.7281,5.9406,0;1.3678,5.172,0;-.1693,3.8925,0;-.0405,5.3008,0;1.4119,4.2328,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;1.7316,6.6888,0;-1.7269,3.8098,0;
Duplicates	CHEMBL110111_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110111_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110111_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110111_s0.sdf