CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102097 (2261)

Formula C₁₈H₂₃NO₇

MW 365.38

InChIKey HLXCGRLLQVHZCS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP -0.188

PSA 117.48

MR 90.7171

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.59973

PM7_Total_Energy_ev -4773.96627

PM7_Electronic_Energy_ev -36919.63781

PM7_Dipole_Debye 5.61707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 361.65

PM7_COSMO_Volue_cubic_ang 418.62

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.4711072805624856

OPENEYE_Name (~{E})-~{N}-[(3~{a}~{S},4~{R},5~{R},6~{S},7~{R},7~{a}~{R})-4,6,7-trihydroxy-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzodioxol-5-yl]-3-(4-methoxyphenyl)-2-methyl-prop-2-enamide

SMILES c1cc(ccc1C=C(C(=O)NC2C(C3C(C(C2O)O)OCO3)O)C)OC

Canonical_SMILES COc1ccc(cc1)/C=C(/C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)OCO2)C

InChI 1/C18H23NO7/c1-9(7-10-3-5-11(24-2)6-4-10)18(23)19-12-13(20)15(22)17-16(14(12)21)25-8-26-17/h3-7,12-17,20-22H,8H2,1-2H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H23NO7/c1-9(7-10-3-5-11(24-2)6-4-10)18(23)19-12-13(20)15(22)17-16(14(12)21)25-8-26-17/h3-7,12-17,20-22H,8H2,1-2H3,(H,19,23)/b9-7+/t12-,13+,14-,15-,16+,17-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,7,10,8,5,6,11,15,14,16,12,13,9,19,24,23,25,20,26,21,22/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;s12;s11s12;s11;s13s15;s8;;s9s11;d9;s10s12;s10s13;s14;s15;s16;s6s18;s1;s2;s3;s4;s7;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:-5.0137,-1.7753,0;-5.3183,-.0672,0;-6.0033,-1.9517,0;-6.3079,-.2437,0;-4.6762,-.8339,0;-6.6554,-1.1868,0;-2.9534,-.5267,0;-2.6132,.4137,0;-1.6287,.5892,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;-3.2575,1.1785,0;-7.9801,-2.3028,0;-.9845,-.1756,0;-1.2885,1.5296,0;2.6938,.311,0;2.6938,-1.3184,0;-.2595,1.8463,0;-.5955,-2.6514,0;1.9906,-2.8462,0;-7.6399,-1.3624,0;-4.691,-2.1572,0;-5.1475,.4027,0;-6.172,-2.4224,0;-6.6289,.1397,0;-2.6313,-.9091,0;3.6573,-.169,0;3.6574,-.8382,0;-.1728,.4692,0;1.3023,-.2487,0;1.7873,-1.5045,0;1.1901,.8903,0;-.4925,-.9194,0;.5468,-1.8869,0;-3.6399,.8563,0;-2.8751,1.5006,0;-3.5796,1.5609,0;-7.5099,-2.4729,0;-8.4502,-2.1327,0;-8.1502,-2.7729,0;-1.1546,-.6457,0;-.0894,2.3165,0;-1.0877,-2.7391,0;1.8188,-3.3157,0;

Duplicates CHEMBL102097

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102097.sdf

Formula	C₁₈H₂₃NO₇
MW	365.38
InChIKey	HLXCGRLLQVHZCS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	-0.188
PSA	117.48
MR	90.7171
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.59973
PM7_Total_Energy_ev	-4773.96627
PM7_Electronic_Energy_ev	-36919.63781
PM7_Dipole_Debye	5.61707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	361.65
PM7_COSMO_Volue_cubic_ang	418.62
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.4711072805624856
OPENEYE_Name	(~{E})-~{N}-[(3~{a}~{S},4~{R},5~{R},6~{S},7~{R},7~{a}~{R})-4,6,7-trihydroxy-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzodioxol-5-yl]-3-(4-methoxyphenyl)-2-methyl-prop-2-enamide
SMILES	c1cc(ccc1C=C(C(=O)NC2C(C3C(C(C2O)O)OCO3)O)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=C(/C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)OCO2)C
InChI	1/C18H23NO7/c1-9(7-10-3-5-11(24-2)6-4-10)18(23)19-12-13(20)15(22)17-16(14(12)21)25-8-26-17/h3-7,12-17,20-22H,8H2,1-2H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H23NO7/c1-9(7-10-3-5-11(24-2)6-4-10)18(23)19-12-13(20)15(22)17-16(14(12)21)25-8-26-17/h3-7,12-17,20-22H,8H2,1-2H3,(H,19,23)/b9-7+/t12-,13+,14-,15-,16+,17-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,7,10,8,5,6,11,15,14,16,12,13,9,19,24,23,25,20,26,21,22/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;s12;s11s12;s11;s13s15;s8;;s9s11;d9;s10s12;s10s13;s14;s15;s16;s6s18;s1;s2;s3;s4;s7;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:-5.0137,-1.7753,0;-5.3183,-.0672,0;-6.0033,-1.9517,0;-6.3079,-.2437,0;-4.6762,-.8339,0;-6.6554,-1.1868,0;-2.9534,-.5267,0;-2.6132,.4137,0;-1.6287,.5892,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;-3.2575,1.1785,0;-7.9801,-2.3028,0;-.9845,-.1756,0;-1.2885,1.5296,0;2.6938,.311,0;2.6938,-1.3184,0;-.2595,1.8463,0;-.5955,-2.6514,0;1.9906,-2.8462,0;-7.6399,-1.3624,0;-4.691,-2.1572,0;-5.1475,.4027,0;-6.172,-2.4224,0;-6.6289,.1397,0;-2.6313,-.9091,0;3.6573,-.169,0;3.6574,-.8382,0;-.1728,.4692,0;1.3023,-.2487,0;1.7873,-1.5045,0;1.1901,.8903,0;-.4925,-.9194,0;.5468,-1.8869,0;-3.6399,.8563,0;-2.8751,1.5006,0;-3.5796,1.5609,0;-7.5099,-2.4729,0;-8.4502,-2.1327,0;-8.1502,-2.7729,0;-1.1546,-.6457,0;-.0894,2.3165,0;-1.0877,-2.7391,0;1.8188,-3.3157,0;
Duplicates	CHEMBL102097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102097.sdf