CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193812_p0 (2536362)

Formula C₂₂H₂₀N₂O₅

MW 392.41

InChIKey QQTYFJJZRJNCTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.1293

PSA 62.28

MR 109.281

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.49854

PM7_Total_Energy_ev -4817.99581

PM7_Electronic_Energy_ev -39796.91936

PM7_Dipole_Debye 1.02476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 368.9

PM7_COSMO_Volue_cubic_ang 446.6

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.0875053234230614

OPENEYE_Name 7-[6-(morpholinomethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCOCC6)OCO5)OCO2

Canonical_SMILES O1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1

InChI 1/C22H20N2O5/c1-2-19-22(29-13-26-19)17-10-23-18(7-14(1)17)16-9-21-20(27-12-28-21)8-15(16)11-24-3-5-25-6-4-24/h1-2,7-10H,3-6,11-13H2

InChI_3D 1S/C22H20N2O5/c1-2-19-22(29-13-26-19)17-10-23-18(7-14(1)17)16-9-21-20(27-12-28-21)8-15(16)11-24-3-5-25-6-4-24/h1-2,7-10H,3-6,11-13H2

AuxInfo 1/0/N:1,2,16,17,18,19,3,5,4,6,22,21,20,7,10,9,8,15,11,13,12,14,23,24,29,25,27,26,28/E:(3,4)(5,6)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;s10;s6d15;s16s17s22;s11s20;s12s21;s13s21;s14s20;s18s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;-2.6029,2.5005,0;-.8679,2.5004,0;-2.6028,3.5057,0;-.8678,3.5056,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;0,1.0056,0;-1.7354,2.003,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;-1.7353,4.0134,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-2.773,2.0304,0;-3.0954,2.5869,0;-.3754,2.5867,0;-.6978,2.0302,0;-3.095,3.418,0;-2.7756,3.9749,0;-.6949,3.9747,0;-.3756,3.4178,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.2355,1.003,0;-1.2355,1.0029,0;

Duplicates CHEMBL5193812_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p0.sdf

Formula	C₂₂H₂₀N₂O₅
MW	392.41
InChIKey	QQTYFJJZRJNCTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.1293
PSA	62.28
MR	109.281
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.49854
PM7_Total_Energy_ev	-4817.99581
PM7_Electronic_Energy_ev	-39796.91936
PM7_Dipole_Debye	1.02476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	368.9
PM7_COSMO_Volue_cubic_ang	446.6
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.0875053234230614
OPENEYE_Name	7-[6-(morpholinomethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCOCC6)OCO5)OCO2
Canonical_SMILES	O1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1
InChI	1/C22H20N2O5/c1-2-19-22(29-13-26-19)17-10-23-18(7-14(1)17)16-9-21-20(27-12-28-21)8-15(16)11-24-3-5-25-6-4-24/h1-2,7-10H,3-6,11-13H2
InChI_3D	1S/C22H20N2O5/c1-2-19-22(29-13-26-19)17-10-23-18(7-14(1)17)16-9-21-20(27-12-28-21)8-15(16)11-24-3-5-25-6-4-24/h1-2,7-10H,3-6,11-13H2
AuxInfo	1/0/N:1,2,16,17,18,19,3,5,4,6,22,21,20,7,10,9,8,15,11,13,12,14,23,24,29,25,27,26,28/E:(3,4)(5,6)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;s10;s6d15;s16s17s22;s11s20;s12s21;s13s21;s14s20;s18s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;-2.6029,2.5005,0;-.8679,2.5004,0;-2.6028,3.5057,0;-.8678,3.5056,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;0,1.0056,0;-1.7354,2.003,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;-1.7353,4.0134,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-2.773,2.0304,0;-3.0954,2.5869,0;-.3754,2.5867,0;-.6978,2.0302,0;-3.095,3.418,0;-2.7756,3.9749,0;-.6949,3.9747,0;-.3756,3.4178,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.2355,1.003,0;-1.2355,1.0029,0;
Duplicates	CHEMBL5193812_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p0.sdf