CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110238_s0_p0_t0 (11056)

Formula C₂₆H₂₃N₃O₆

MW 473.48

InChIKey JOJXGDIGJKCTPG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 3.0101

PSA 128.53

MR 130.816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.83849

PM7_Total_Energy_ev -5825.36844

PM7_Electronic_Energy_ev -52640.1952

PM7_Dipole_Debye 8.23184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 437.72

PM7_COSMO_Volue_cubic_ang 531.02

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 6.988

PM7_Global_Hardness_ev 3.494

PM7_Global_Softness_ev 0.28620492272467085

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -0.8735

PM7_Electrophilicity_ev 3.7777681740125932

OPENEYE_Name (~{E})-~{N}-[(3~{S},4~{a}~{S},7~{a}~{R},12~{b}~{R})-9-hydroxy-3-methyl-7-oxo-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4C25c6c(ccc(c6O4)O)CC3N(CC5)C)[N+](=O)[O-]

Canonical_SMILES O=C(N[C@]12C=CC(=O)[C@H]3[C@]42CCN([C@H]1Cc1c4c(O3)c(cc1)O)C)/C=C/c1ccc(cc1)[N](=O)O

InChI 1/C26H23N3O6/c1-28-13-12-25-22-16-5-8-18(30)23(22)35-24(25)19(31)10-11-26(25,20(28)14-16)27-21(32)9-4-15-2-6-17(7-3-15)29(33)34/h2-11,20,24,30H,12-14H2,1H3,(H,27,32)/f/h27H

InChI_3D 1S/C26H24N3O6/c1-28-13-12-25-22-16-5-8-18(30)23(22)35-24(25)19(31)10-11-26(25,20(28)14-16)27-21(32)9-4-15-2-6-17(7-3-15)29(33)34/h2-11,20,24,30H,12-14H2,1H3,(H,27,32)(H,33,34)/b9-4+/t20-,24-,25-,26+/m0/s1

AuxInfo 1/1/N:26,1,2,16,3,4,5,6,17,13,14,20,21,19,7,8,10,12,15,23,18,9,11,22,24,25,28,27,29,35,31,32,30,33,34/E:(2,3)(6,7)(33,34)/F:m/E:m/CRV:29.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;s15;s19;s9s20s22;s14s23s24;;s21s23s26;s18s25;s10;s29;d15;d18;d29;s11s22;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s28;s35;/rC:-4.1427,-2.3558,0;-3.2904,-3.8671,0;.8648,-.5226,0;-5.0182,-2.8496,0;-4.1659,-4.3609,0;;-3.2832,-2.8671,0;.8474,-1.5281,0;-.0369,-2.0184,0;-5.0343,-3.8547,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-1.7589,-2.0074,0;-.898,-2.5161,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;2.5608,-3.5551,0;.834,-2.5336,0;-5.9053,-4.3459,0;-6.7663,-3.8372,0;-1.7759,-5.0372,0;-.0169,-1.0249,0;-5.9154,-5.3458,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-4.1369,-1.8559,0;-2.8596,-4.1208,0;1.3024,-.2807,0;-5.448,-2.594,0;-4.1695,-4.8608,0;.0093,.4999,0;-.0423,-5.5338,0;1.2589,-4.7861,0;-1.7539,-1.5074,0;-.903,-3.0161,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;1.2695,-2.2879,0;-2.1784,-.2165,0;

Duplicates CHEMBL110238_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p0_t0.sdf

Formula	C₂₆H₂₃N₃O₆
MW	473.48
InChIKey	JOJXGDIGJKCTPG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	3.0101
PSA	128.53
MR	130.816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.83849
PM7_Total_Energy_ev	-5825.36844
PM7_Electronic_Energy_ev	-52640.1952
PM7_Dipole_Debye	8.23184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	437.72
PM7_COSMO_Volue_cubic_ang	531.02
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	6.988
PM7_Global_Hardness_ev	3.494
PM7_Global_Softness_ev	0.28620492272467085
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-0.8735
PM7_Electrophilicity_ev	3.7777681740125932
OPENEYE_Name	(~{E})-~{N}-[(3~{S},4~{a}~{S},7~{a}~{R},12~{b}~{R})-9-hydroxy-3-methyl-7-oxo-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4C25c6c(ccc(c6O4)O)CC3N(CC5)C)[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@]12C=CC(=O)[C@H]3[C@]42CCN([C@H]1Cc1c4c(O3)c(cc1)O)C)/C=C/c1ccc(cc1)[N](=O)O
InChI	1/C26H23N3O6/c1-28-13-12-25-22-16-5-8-18(30)23(22)35-24(25)19(31)10-11-26(25,20(28)14-16)27-21(32)9-4-15-2-6-17(7-3-15)29(33)34/h2-11,20,24,30H,12-14H2,1H3,(H,27,32)/f/h27H
InChI_3D	1S/C26H24N3O6/c1-28-13-12-25-22-16-5-8-18(30)23(22)35-24(25)19(31)10-11-26(25,20(28)14-16)27-21(32)9-4-15-2-6-17(7-3-15)29(33)34/h2-11,20,24,30H,12-14H2,1H3,(H,27,32)(H,33,34)/b9-4+/t20-,24-,25-,26+/m0/s1
AuxInfo	1/1/N:26,1,2,16,3,4,5,6,17,13,14,20,21,19,7,8,10,12,15,23,18,9,11,22,24,25,28,27,29,35,31,32,30,33,34/E:(2,3)(6,7)(33,34)/F:m/E:m/CRV:29.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;s15;s19;s9s20s22;s14s23s24;;s21s23s26;s18s25;s10;s29;d15;d18;d29;s11s22;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s28;s35;/rC:-4.1427,-2.3558,0;-3.2904,-3.8671,0;.8648,-.5226,0;-5.0182,-2.8496,0;-4.1659,-4.3609,0;;-3.2832,-2.8671,0;.8474,-1.5281,0;-.0369,-2.0184,0;-5.0343,-3.8547,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-1.7589,-2.0074,0;-.898,-2.5161,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;2.5608,-3.5551,0;.834,-2.5336,0;-5.9053,-4.3459,0;-6.7663,-3.8372,0;-1.7759,-5.0372,0;-.0169,-1.0249,0;-5.9154,-5.3458,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-4.1369,-1.8559,0;-2.8596,-4.1208,0;1.3024,-.2807,0;-5.448,-2.594,0;-4.1695,-4.8608,0;.0093,.4999,0;-.0423,-5.5338,0;1.2589,-4.7861,0;-1.7539,-1.5074,0;-.903,-3.0161,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;1.2695,-2.2879,0;-2.1784,-.2165,0;
Duplicates	CHEMBL110238_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p0_t0.sdf