CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194242_p0 (2536839)

Formula C₂₂H₂₂N₂O₄

MW 378.43

InChIKey GWNZFSPRBXKWRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.201

PSA 53.05

MR 106.395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.8539

PM7_Total_Energy_ev -4550.11451

PM7_Electronic_Energy_ev -38127.59438

PM7_Dipole_Debye 2.33698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 366.41

PM7_COSMO_Volue_cubic_ang 449.52

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.9725145562842994

OPENEYE_Name ~{N}-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-~{N}-ethyl-ethanamine

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN(CC)CC)OCO5)OCO2

Canonical_SMILES CCN(Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)CC

InChI 1/C22H22N2O4/c1-3-24(4-2)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-5-6-19-22(28-13-25-19)17(14)10-23-18/h5-10H,3-4,11-13H2,1-2H3

InChI_3D 1S/C22H22N2O4/c1-3-24(4-2)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-5-6-19-22(28-13-25-19)17(14)10-23-18/h5-10H,3-4,11-13H2,1-2H3

AuxInfo 1/0/N:18,19,21,22,1,2,3,5,4,6,20,17,16,7,10,9,8,15,11,13,12,14,23,24,25,27,26,28/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;s10;s18;s19;s6d15;s20s21s22;s11s16;s12s17;s13s17;s14s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;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;;3.817,2.5999,0;-2.9482,-3.0919,0;-3.4673,3.7531,0;-.0032,3.7528,0;-1.7355,1.753,0;-2.6014,3.253,0;-.8693,3.2529,0;0,1.0056,0;-1.7354,2.753,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-3.7174,3.3201,0;-3.2173,4.1861,0;-3.9003,4.0032,0;-.2532,4.1858,0;.2467,3.3198,0;.4298,4.0028,0;-2.2355,1.753,0;-1.2355,1.7529,0;-2.3513,3.686,0;-2.8514,2.8201,0;-.6193,2.8199,0;-1.1193,3.6859,0;

Duplicates CHEMBL5194242_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194242_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194242_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194242_p0.sdf

Formula	C₂₂H₂₂N₂O₄
MW	378.43
InChIKey	GWNZFSPRBXKWRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.201
PSA	53.05
MR	106.395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.8539
PM7_Total_Energy_ev	-4550.11451
PM7_Electronic_Energy_ev	-38127.59438
PM7_Dipole_Debye	2.33698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	366.41
PM7_COSMO_Volue_cubic_ang	449.52
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.9725145562842994
OPENEYE_Name	~{N}-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-~{N}-ethyl-ethanamine
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN(CC)CC)OCO5)OCO2
Canonical_SMILES	CCN(Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)CC
InChI	1/C22H22N2O4/c1-3-24(4-2)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-5-6-19-22(28-13-25-19)17(14)10-23-18/h5-10H,3-4,11-13H2,1-2H3
InChI_3D	1S/C22H22N2O4/c1-3-24(4-2)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-5-6-19-22(28-13-25-19)17(14)10-23-18/h5-10H,3-4,11-13H2,1-2H3
AuxInfo	1/0/N:18,19,21,22,1,2,3,5,4,6,20,17,16,7,10,9,8,15,11,13,12,14,23,24,25,27,26,28/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;s10;s18;s19;s6d15;s20s21s22;s11s16;s12s17;s13s17;s14s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;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;;3.817,2.5999,0;-2.9482,-3.0919,0;-3.4673,3.7531,0;-.0032,3.7528,0;-1.7355,1.753,0;-2.6014,3.253,0;-.8693,3.2529,0;0,1.0056,0;-1.7354,2.753,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-3.7174,3.3201,0;-3.2173,4.1861,0;-3.9003,4.0032,0;-.2532,4.1858,0;.2467,3.3198,0;.4298,4.0028,0;-2.2355,1.753,0;-1.2355,1.7529,0;-2.3513,3.686,0;-2.8514,2.8201,0;-.6193,2.8199,0;-1.1193,3.6859,0;
Duplicates	CHEMBL5194242_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194242_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194242_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194242_p0.sdf