CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104234_s0_p0_t0 (4385)

Formula C₂₃H₂₄N₂O₅

MW 408.45

InChIKey IMPLQOALNUQROW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 3.0765

PSA 102.59

MR 114.473

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.47477

PM7_Total_Energy_ev -4992.56856

PM7_Electronic_Energy_ev -45181.55156

PM7_Dipole_Debye 7.80209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 374.51

PM7_COSMO_Volue_cubic_ang 463.03

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.1779588802571657

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

SMILES c1cc(cc(c1)[N+](=O)[O-])C2CC3C4Cc5ccc(c6c5C3(CCN4C)C(C2O)O6)O

Canonical_SMILES CN1CC[C@]23[C@H]4[C@@H]1Cc1c3c(O[C@H]2[C@H]([C@H](C4)c2cccc(c2)[N](=O)O)O)c(cc1)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

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)/t15-,16-,17+,20+,22+,23-/m1/s1

AuxInfo 1/0/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)/CRV:25.5/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5607,-3.5661,0;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;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;

Duplicates CHEMBL104234_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p0_t0.sdf

Formula	C₂₃H₂₄N₂O₅
MW	408.45
InChIKey	IMPLQOALNUQROW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	3.0765
PSA	102.59
MR	114.473
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.47477
PM7_Total_Energy_ev	-4992.56856
PM7_Electronic_Energy_ev	-45181.55156
PM7_Dipole_Debye	7.80209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	374.51
PM7_COSMO_Volue_cubic_ang	463.03
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.1779588802571657
OPENEYE_Name	(3~{R},4~{S},4~{a}~{S},6~{R},7~{S},7~{a}~{R},12~{b}~{R})-3-methyl-6-(3-nitrophenyl)-2,4,4~{a},5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES	c1cc(cc(c1)[N+](=O)[O-])C2CC3C4Cc5ccc(c6c5C3(CCN4C)C(C2O)O6)O
Canonical_SMILES	CN1CC[C@]23[C@H]4[C@@H]1Cc1c3c(O[C@H]2[C@H]([C@H](C4)c2cccc(c2)[N](=O)O)O)c(cc1)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
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)/t15-,16-,17+,20+,22+,23-/m1/s1
AuxInfo	1/0/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)/CRV:25.5/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5607,-3.5661,0;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;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;
Duplicates	CHEMBL104234_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104234_s0_p0_t0.sdf