CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196621_p7 (2539433)

Formula C₂₁H₂₃N₂O₄

MW 367.42

InChIKey PNGPTJANIFOKRI-ZEMFLQPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 2.3834

PSA 66.42

MR 104.865

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.32711

PM7_Total_Energy_ev -4434.6818

PM7_Electronic_Energy_ev -36377.796

PM7_Dipole_Debye 11.22875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.151

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 370.57

PM7_COSMO_Volue_cubic_ang 434.01

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 11.151

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -7.628

PM7_Electronigativity_ev 7.628

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 8.258073233040022

OPENEYE_Name 2-[2-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-4,5-dimethoxy-phenyl]ethyl-methyl-ammonium

SMILES c1cc2c(c3c1cc(nc3)c4cc(c(cc4CC[NH2+]C)OC)OC)OCO2

Canonical_SMILES C[NH2+]CCc1cc(OC)c(cc1c1ncc2c(c1)ccc1c2OCO1)OC

InChI 1/C21H22N2O4/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17-8-13-4-5-18-21(27-12-26-18)16(13)11-23-17/h4-5,8-11,22H,6-7,12H2,1-3H3/p+1/fC21H23N2O4/h22H/q+1

InChI_3D 1S/C21H22N2O4/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17-8-13-4-5-18-21(27-12-26-18)16(13)11-23-17/h4-5,8-11,22H,6-7,12H2,1-3H3/p+1

AuxInfo 1/1/N:17,19,18,1,2,20,21,3,5,4,6,16,7,10,9,8,15,11,14,13,12,23,22,27,26,24,25/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s8d11;s4;s5d13;s3s9;;;;;s10;s20;s6d15;s17s21;s11s16;s12s16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5013,0;-2.6004,-.5038,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7306,.0001,0;3.4726,1.0054,0;2.6012,1.5124,0;-1.7308,-2.0051,0;-2.6049,-1.5089,0;;3.817,2.5999,0;-4.7306,1.0002,0;-.8582,-3.5013,0;-3.4688,-3.0101,0;-1.7306,1.0001,0;-2.7306,1.0001,0;0,1.0056,0;-3.7306,1.0001,0;4.224,1.6775,0;2.814,2.4976,0;-1.7264,-3.0051,0;-3.4703,-2.0101,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4273,-1.75,0;-3.0331,-.2531,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;-4.7306,.5002,0;-4.7306,1.5002,0;-5.2306,1.0002,0;-1.1063,-3.9354,0;-.6101,-3.0672,0;-.4241,-3.7494,0;-2.9688,-3.0094,0;-3.9688,-3.0108,0;-3.4681,-3.5101,0;-1.2306,1.0001,0;-1.7306,1.5001,0;-2.7306,.5001,0;-2.7306,1.5001,0;-3.7306,1.5001,0;-3.7306,.5001,0;

Duplicates CHEMBL5196621_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196621_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196621_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196621_p7.sdf

Formula	C₂₁H₂₃N₂O₄
MW	367.42
InChIKey	PNGPTJANIFOKRI-ZEMFLQPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	2.3834
PSA	66.42
MR	104.865
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.32711
PM7_Total_Energy_ev	-4434.6818
PM7_Electronic_Energy_ev	-36377.796
PM7_Dipole_Debye	11.22875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.151
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	370.57
PM7_COSMO_Volue_cubic_ang	434.01
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	11.151
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-7.628
PM7_Electronigativity_ev	7.628
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	8.258073233040022
OPENEYE_Name	2-[2-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-4,5-dimethoxy-phenyl]ethyl-methyl-ammonium
SMILES	c1cc2c(c3c1cc(nc3)c4cc(c(cc4CC[NH2+]C)OC)OC)OCO2
Canonical_SMILES	C[NH2+]CCc1cc(OC)c(cc1c1ncc2c(c1)ccc1c2OCO1)OC
InChI	1/C21H22N2O4/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17-8-13-4-5-18-21(27-12-26-18)16(13)11-23-17/h4-5,8-11,22H,6-7,12H2,1-3H3/p+1/fC21H23N2O4/h22H/q+1
InChI_3D	1S/C21H22N2O4/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17-8-13-4-5-18-21(27-12-26-18)16(13)11-23-17/h4-5,8-11,22H,6-7,12H2,1-3H3/p+1
AuxInfo	1/1/N:17,19,18,1,2,20,21,3,5,4,6,16,7,10,9,8,15,11,14,13,12,23,22,27,26,24,25/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s8d11;s4;s5d13;s3s9;;;;;s10;s20;s6d15;s17s21;s11s16;s12s16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5013,0;-2.6004,-.5038,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7306,.0001,0;3.4726,1.0054,0;2.6012,1.5124,0;-1.7308,-2.0051,0;-2.6049,-1.5089,0;;3.817,2.5999,0;-4.7306,1.0002,0;-.8582,-3.5013,0;-3.4688,-3.0101,0;-1.7306,1.0001,0;-2.7306,1.0001,0;0,1.0056,0;-3.7306,1.0001,0;4.224,1.6775,0;2.814,2.4976,0;-1.7264,-3.0051,0;-3.4703,-2.0101,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4273,-1.75,0;-3.0331,-.2531,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;-4.7306,.5002,0;-4.7306,1.5002,0;-5.2306,1.0002,0;-1.1063,-3.9354,0;-.6101,-3.0672,0;-.4241,-3.7494,0;-2.9688,-3.0094,0;-3.9688,-3.0108,0;-3.4681,-3.5101,0;-1.2306,1.0001,0;-1.7306,1.5001,0;-2.7306,.5001,0;-2.7306,1.5001,0;-3.7306,1.5001,0;-3.7306,.5001,0;
Duplicates	CHEMBL5196621_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196621_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196621_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196621_p7.sdf