CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110238_s0_p7_t0 (11057)

Formula C₂₆H₂₄N₃O₆

MW 474.49

InChIKey JOJXGDIGJKCTPG-JBGIWOCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 3.2243

PSA 129.73

MR 131.779

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.97691

PM7_Total_Energy_ev -5832.66025

PM7_Electronic_Energy_ev -53229.43299

PM7_Dipole_Debye 16.19987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.828

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 434.54

PM7_COSMO_Volue_cubic_ang 528.11

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 11.828

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -7.9295

PM7_Electronigativity_ev 7.9295

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 8.06425166730794

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

SMILES c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4C25c6c(ccc(c6O4)O)CC3[NH+](CC5)C)[N+](=O)[O-]

Canonical_SMILES O=C(N[C@]12C=CC(=O)[C@H]3[C@]42CC[N@@H+]([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)/p+1/fC26H24N3O6/h27-28H/q+1

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)/p+1/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:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.7006,-2.2272,0;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;1.69,-3.542,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;1.2695,-2.2879,0;-2.1784,-.2165,0;2.878,-3.9416,0;

Duplicates CHEMBL110238_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p7_t0.sdf

Formula	C₂₆H₂₄N₃O₆
MW	474.49
InChIKey	JOJXGDIGJKCTPG-JBGIWOCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	3.2243
PSA	129.73
MR	131.779
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.97691
PM7_Total_Energy_ev	-5832.66025
PM7_Electronic_Energy_ev	-53229.43299
PM7_Dipole_Debye	16.19987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.828
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	434.54
PM7_COSMO_Volue_cubic_ang	528.11
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	11.828
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-7.9295
PM7_Electronigativity_ev	7.9295
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	8.06425166730794
OPENEYE_Name	(~{E})-~{N}-[(3~{S},4~{a}~{S},7~{a}~{R},12~{b}~{R})-9-hydroxy-3-methyl-7-oxo-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4C25c6c(ccc(c6O4)O)CC3[NH+](CC5)C)[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@]12C=CC(=O)[C@H]3[C@]42CC[N@@H+]([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)/p+1/fC26H24N3O6/h27-28H/q+1
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)/p+1/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:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.7006,-2.2272,0;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;1.69,-3.542,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;1.2695,-2.2879,0;-2.1784,-.2165,0;2.878,-3.9416,0;
Duplicates	CHEMBL110238_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110238_s0_p7_t0.sdf