CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189105_p0 (2531139)

Formula C₂₂H₂₀N₂O₄

MW 376.41

InChIKey CXNYPIZFJKWFNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

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 3.67

logP 3.8929

PSA 53.05

MR 108.196

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.48387

PM7_Total_Energy_ev -4522.95971

PM7_Electronic_Energy_ev -36987.269

PM7_Dipole_Debye 2.73308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 364.2

PM7_COSMO_Volue_cubic_ang 435.07

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.9811907700563456

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

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCCC6)OCO5)OCO2

Canonical_SMILES C1CCN(C1)Cc1cc2OCOc2cc1c1ncc2c(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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;/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;;-1.2321,3.5448,0;-2.2336,3.5464,0;-.9272,2.5925,0;-2.547,2.5951,0;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;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-1.2832,4.0421,0;-.7427,3.6471,0;-2.7224,3.6519,0;-2.1802,4.0435,0;-.47,2.7948,0;-.6773,2.1594,0;-2.7981,2.1627,0;-3.0031,2.8,0;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 CHEMBL5189105_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p0.sdf

Formula	C₂₂H₂₀N₂O₄
MW	376.41
InChIKey	CXNYPIZFJKWFNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
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	3.67
logP	3.8929
PSA	53.05
MR	108.196
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.48387
PM7_Total_Energy_ev	-4522.95971
PM7_Electronic_Energy_ev	-36987.269
PM7_Dipole_Debye	2.73308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	364.2
PM7_COSMO_Volue_cubic_ang	435.07
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.9811907700563456
OPENEYE_Name	7-[6-(pyrrolidin-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCCC6)OCO5)OCO2
Canonical_SMILES	C1CCN(C1)Cc1cc2OCOc2cc1c1ncc2c(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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;/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;;-1.2321,3.5448,0;-2.2336,3.5464,0;-.9272,2.5925,0;-2.547,2.5951,0;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;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-1.2832,4.0421,0;-.7427,3.6471,0;-2.7224,3.6519,0;-2.1802,4.0435,0;-.47,2.7948,0;-.6773,2.1594,0;-2.7981,2.1627,0;-3.0031,2.8,0;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	CHEMBL5189105_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189105_p0.sdf