CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193812_p7 (2536363)

Formula C₂₂H₂₁N₂O₅

MW 393.42

InChIKey QQTYFJJZRJNCTM-OKZVOZBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.3435

PSA 63.48

MR 110.244

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.35041

PM7_Total_Energy_ev -4825.26385

PM7_Electronic_Energy_ev -40357.33347

PM7_Dipole_Debye 5.41414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.137

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 367.97

PM7_COSMO_Volue_cubic_ang 443.37

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 11.137

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -7.6245

PM7_Electronigativity_ev 7.6245

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 8.275160177935943

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

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCOCC6)OCO5)OCO2

Canonical_SMILES O1CC[NH+](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/p+1/fC22H21N2O5/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;;-1.3896,3.6913,0;-2.7199,2.5775,0;-2.0349,4.462,0;-3.3652,3.3482,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;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;-3.026,4.2944,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-.9574,3.44,0;-1.0675,4.0737,0;-3.1529,2.3275,0;-2.5485,2.1078,0;-1.6012,4.7107,0;-2.2036,4.9327,0;-3.7989,3.597,0;-3.6862,2.9649,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2431,2.6651,0;

Duplicates CHEMBL5193812_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p7.sdf

Formula	C₂₂H₂₁N₂O₅
MW	393.42
InChIKey	QQTYFJJZRJNCTM-OKZVOZBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.3435
PSA	63.48
MR	110.244
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.35041
PM7_Total_Energy_ev	-4825.26385
PM7_Electronic_Energy_ev	-40357.33347
PM7_Dipole_Debye	5.41414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.137
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	367.97
PM7_COSMO_Volue_cubic_ang	443.37
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	11.137
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-7.6245
PM7_Electronigativity_ev	7.6245
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	8.275160177935943
OPENEYE_Name	7-[6-(morpholin-4-ium-4-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCOCC6)OCO5)OCO2
Canonical_SMILES	O1CC[NH+](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/p+1/fC22H21N2O5/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;;-1.3896,3.6913,0;-2.7199,2.5775,0;-2.0349,4.462,0;-3.3652,3.3482,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;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;-3.026,4.2944,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-.9574,3.44,0;-1.0675,4.0737,0;-3.1529,2.3275,0;-2.5485,2.1078,0;-1.6012,4.7107,0;-2.2036,4.9327,0;-3.7989,3.597,0;-3.6862,2.9649,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2431,2.6651,0;
Duplicates	CHEMBL5193812_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193812_p7.sdf