CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189105_p7 (2531140)

Formula C₂₂H₂₁N₂O₄

MW 377.42

InChIKey CXNYPIZFJKWFNE-IHGXRRFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.1071

PSA 54.25

MR 109.159

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.88289

PM7_Total_Energy_ev -4530.3815

PM7_Electronic_Energy_ev -37509.80954

PM7_Dipole_Debye 8.01608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev -4.025

PM7_COSMO_Area_square_ang 367.16

PM7_COSMO_Volue_cubic_ang 427.92

PM7_Electron_Affinity_ev 4.025

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -7.5435

PM7_Electronigativity_ev 7.5435

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 8.086456195822084

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

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCCC6)OCO5)OCO2

Canonical_SMILES C1Oc2c(O1)cc(c(c2)C[NH+]1CCCC1)c1ncc2c(c1)ccc1c2OCO1

InChI 1/C22H20N2O4/c1-2-6-24(5-1)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-3-4-19-22(28-13-25-19)17(14)10-23-18/h3-4,7-10H,1-2,5-6,11-13H2/p+1/fC22H21N2O4/h24H/q+1

InChI_3D 1S/C22H20N2O4/c1-2-6-24(5-1)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-3-4-19-22(28-13-25-19)17(14)10-23-18/h3-4,7-10H,1-2,5-6,11-13H2/p+1

AuxInfo 1/1/N:16,17,1,2,18,19,3,5,4,6,22,21,20,7,10,9,8,15,11,13,12,14,23,24,25,27,26,28/E:(1,2)(5,6)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;s16;s16;s17;;;s10;s6d15;s18s19s22;s11s20;s12s21;s13s21;s14s20;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;;-3.1414,3.5613,0;-2.3986,4.233,0;-2.7304,2.6498,0;-1.5289,3.7361,0;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;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-3.4365,3.965,0;-3.5735,3.3097,0;-2.1062,4.6386,0;-2.7711,4.5665,0;-3.2055,2.494,0;-2.6261,2.1608,0;-1.0529,3.5831,0;-1.3273,4.1937,0;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;-1.238,2.7013,0;

Duplicates CHEMBL5189105_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p7.sdf

Formula	C₂₂H₂₁N₂O₄
MW	377.42
InChIKey	CXNYPIZFJKWFNE-IHGXRRFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.1071
PSA	54.25
MR	109.159
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.88289
PM7_Total_Energy_ev	-4530.3815
PM7_Electronic_Energy_ev	-37509.80954
PM7_Dipole_Debye	8.01608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	-4.025
PM7_COSMO_Area_square_ang	367.16
PM7_COSMO_Volue_cubic_ang	427.92
PM7_Electron_Affinity_ev	4.025
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-7.5435
PM7_Electronigativity_ev	7.5435
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	8.086456195822084
OPENEYE_Name	7-[6-(pyrrolidin-1-ium-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCCC6)OCO5)OCO2
Canonical_SMILES	C1Oc2c(O1)cc(c(c2)C[NH+]1CCCC1)c1ncc2c(c1)ccc1c2OCO1
InChI	1/C22H20N2O4/c1-2-6-24(5-1)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-3-4-19-22(28-13-25-19)17(14)10-23-18/h3-4,7-10H,1-2,5-6,11-13H2/p+1/fC22H21N2O4/h24H/q+1
InChI_3D	1S/C22H20N2O4/c1-2-6-24(5-1)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-3-4-19-22(28-13-25-19)17(14)10-23-18/h3-4,7-10H,1-2,5-6,11-13H2/p+1
AuxInfo	1/1/N:16,17,1,2,18,19,3,5,4,6,22,21,20,7,10,9,8,15,11,13,12,14,23,24,25,27,26,28/E:(1,2)(5,6)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;s16;s16;s17;;;s10;s6d15;s18s19s22;s11s20;s12s21;s13s21;s14s20;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;;-3.1414,3.5613,0;-2.3986,4.233,0;-2.7304,2.6498,0;-1.5289,3.7361,0;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;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-3.4365,3.965,0;-3.5735,3.3097,0;-2.1062,4.6386,0;-2.7711,4.5665,0;-3.2055,2.494,0;-2.6261,2.1608,0;-1.0529,3.5831,0;-1.3273,4.1937,0;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;-1.238,2.7013,0;
Duplicates	CHEMBL5189105_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p7.sdf