CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104234_s0_p7_t0 (4386)

Formula C₂₃H₂₅N₂O₅

MW 409.46

InChIKey IMPLQOALNUQROW-URBKUYINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 3.2907

PSA 103.79

MR 115.436

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.10092

PM7_Total_Energy_ev -4999.84224

PM7_Electronic_Energy_ev -45778.27369

PM7_Dipole_Debye 11.93526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.788

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 373.89

PM7_COSMO_Volue_cubic_ang 467.95

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 11.788

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -7.7195

PM7_Electronigativity_ev 7.7195

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 7.323421439105322

OPENEYE_Name (3~{R},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-3-methyl-6-(3-nitrophenyl)-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol

SMILES c1cc(cc(c1)[N+](=O)[O-])C2CC3C4Cc5ccc(c6c5C3(CC[NH+]4C)C(C2O)O6)O

Canonical_SMILES O[C@H]1[C@H](C[C@H]2[C@]34[C@H]1Oc1c4c(C[C@@H]2[N@@H+](CC3)C)ccc1O)c1cccc(c1)[N](=O)O

InChI 1/C23H24N2O5/c1-24-8-7-23-16-11-15(12-3-2-4-14(9-12)25(28)29)20(27)22(23)30-21-18(26)6-5-13(19(21)23)10-17(16)24/h2-6,9,15-17,20,22,26-27H,7-8,10-11H2,1H3/p+1/fC23H25N2O5/h24H/q+1

InChI_3D 1S/C23H25N2O5/c1-24-8-7-23-16-11-15(12-3-2-4-14(9-12)25(28)29)20(27)22(23)30-21-18(26)6-5-13(19(21)23)10-17(16)24/h2-6,9,15-17,20,22,26-27H,7-8,10-11H2,1H3,(H,28,29)/p+1/t15-,16-,17+,20+,22+,23-/m1/s1

AuxInfo 1/1/N:23,1,2,4,3,5,14,16,6,13,15,7,8,10,17,18,19,12,9,21,11,20,22,24,25,29,30,26,27,28/E:(28,29)/F:m/E:m/CRV:25.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;d8;d4s6;s9;s5d11;s8;;;s14;s7s15;s15;s13s18;;s17s20;s9s14s18s20;;s16s19s23;s10;s25;d25;s11s20;s12;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s29;s30;s24;/rC:2.7119,-6.9681,0;2.0665,-6.2042,0;.8648,-.5226,0;2.3685,-7.9129,0;;.7379,-7.3202,0;1.0813,-6.3755,0;.8474,-1.5281,0;-.0369,-2.0184,0;1.3798,-8.0937,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;-.0518,-4.0277,0;.826,-4.5359,0;1.686,-4.0481,0;-.0423,-5.0338,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.7006,-2.2272,0;2.5608,-3.5551,0;1.0382,-9.0336,0;1.6814,-9.7993,0;.0535,-9.2077,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;3.2041,-6.8804,0;2.2373,-5.7343,0;1.3024,-.2807,0;2.6912,-8.2948,0;.0093,.4999,0;.2453,-7.4058,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;1.3184,-4.4489,0;.9964,-5.006,0;2.0655,-4.3736,0;1.5097,-4.516,0;-.3633,-5.4171,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;

Duplicates CHEMBL104234_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p7_t0.sdf

Formula	C₂₃H₂₅N₂O₅
MW	409.46
InChIKey	IMPLQOALNUQROW-URBKUYINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	3.2907
PSA	103.79
MR	115.436
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.10092
PM7_Total_Energy_ev	-4999.84224
PM7_Electronic_Energy_ev	-45778.27369
PM7_Dipole_Debye	11.93526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.788
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	373.89
PM7_COSMO_Volue_cubic_ang	467.95
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	11.788
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-7.7195
PM7_Electronigativity_ev	7.7195
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	7.323421439105322
OPENEYE_Name	(3~{R},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-3-methyl-6-(3-nitrophenyl)-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
SMILES	c1cc(cc(c1)[N+](=O)[O-])C2CC3C4Cc5ccc(c6c5C3(CC[NH+]4C)C(C2O)O6)O
Canonical_SMILES	O[C@H]1[C@H](C[C@H]2[C@]34[C@H]1Oc1c4c(C[C@@H]2[N@@H+](CC3)C)ccc1O)c1cccc(c1)[N](=O)O
InChI	1/C23H24N2O5/c1-24-8-7-23-16-11-15(12-3-2-4-14(9-12)25(28)29)20(27)22(23)30-21-18(26)6-5-13(19(21)23)10-17(16)24/h2-6,9,15-17,20,22,26-27H,7-8,10-11H2,1H3/p+1/fC23H25N2O5/h24H/q+1
InChI_3D	1S/C23H25N2O5/c1-24-8-7-23-16-11-15(12-3-2-4-14(9-12)25(28)29)20(27)22(23)30-21-18(26)6-5-13(19(21)23)10-17(16)24/h2-6,9,15-17,20,22,26-27H,7-8,10-11H2,1H3,(H,28,29)/p+1/t15-,16-,17+,20+,22+,23-/m1/s1
AuxInfo	1/1/N:23,1,2,4,3,5,14,16,6,13,15,7,8,10,17,18,19,12,9,21,11,20,22,24,25,29,30,26,27,28/E:(28,29)/F:m/E:m/CRV:25.5/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;d8;d4s6;s9;s5d11;s8;;;s14;s7s15;s15;s13s18;;s17s20;s9s14s18s20;;s16s19s23;s10;s25;d25;s11s20;s12;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s29;s30;s24;/rC:2.7119,-6.9681,0;2.0665,-6.2042,0;.8648,-.5226,0;2.3685,-7.9129,0;;.7379,-7.3202,0;1.0813,-6.3755,0;.8474,-1.5281,0;-.0369,-2.0184,0;1.3798,-8.0937,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;-.0518,-4.0277,0;.826,-4.5359,0;1.686,-4.0481,0;-.0423,-5.0338,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.7006,-2.2272,0;2.5608,-3.5551,0;1.0382,-9.0336,0;1.6814,-9.7993,0;.0535,-9.2077,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;3.2041,-6.8804,0;2.2373,-5.7343,0;1.3024,-.2807,0;2.6912,-8.2948,0;.0093,.4999,0;.2453,-7.4058,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;1.3184,-4.4489,0;.9964,-5.006,0;2.0655,-4.3736,0;1.5097,-4.516,0;-.3633,-5.4171,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;
Duplicates	CHEMBL104234_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p7_t0.sdf