CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185849 (2527654)

Formula C₂₃H₂₂N₂O₆

MW 422.44

InChIKey OVNDJBFISFEBMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.99

PSA 79.35

MR 112.876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.66949

PM7_Total_Energy_ev -5264.21655

PM7_Electronic_Energy_ev -43701.13786

PM7_Dipole_Debye 4.29044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 412.37

PM7_COSMO_Volue_cubic_ang 481.91

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 3.356679382783632

OPENEYE_Name ethyl ~{N}-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-~{N}-methyl-carbamate

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CCN(C(=O)OCC)C)OCO5)OCO2

Canonical_SMILES CCOC(=O)N(CCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)C

InChI 1/C23H22N2O6/c1-3-27-23(26)25(2)7-6-15-9-20-21(30-12-29-20)10-16(15)18-8-14-4-5-19-22(31-13-28-19)17(14)11-24-18/h4-5,8-11H,3,6-7,12-13H2,1-2H3

InChI_3D 1S/C23H22N2O6/c1-3-27-23(26)25(2)7-6-15-9-20-21(30-12-29-20)10-16(15)18-8-14-4-5-19-22(31-13-28-19)17(14)11-24-18/h4-5,8-11H,3,6-7,12-13H2,1-2H3

AuxInfo 1/0/N:19,20,23,1,2,21,22,3,5,4,6,18,17,7,10,9,8,15,11,13,12,14,16,24,25,26,31,27,29,28,30/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;;s10;s21;s19;s6d15;s16s20s22;d16;s11s17;s12s18;s13s18;s14s17;s16s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/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;;-.8693,3.5029,0;3.817,2.5999,0;-2.9482,-3.0919,0;.8629,5.5027,0;-2.6013,3.503,0;-1.7355,1.003,0;-1.7354,2.003,0;-.0031,5.0028,0;0,1.0056,0;-1.7353,3.003,0;-.0033,3.0028,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;-.8692,4.5029,0;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;.613,5.9358,0;1.1129,5.0697,0;1.296,5.7527,0;-2.3513,3.936,0;-2.8514,3.0701,0;-3.0343,3.7531,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2354,2.0029,0;-2.2354,2.003,0;.2468,4.5698,0;-.2531,5.4359,0;

Duplicates CHEMBL5185849

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185849.sdf

Formula	C₂₃H₂₂N₂O₆
MW	422.44
InChIKey	OVNDJBFISFEBMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.99
PSA	79.35
MR	112.876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.66949
PM7_Total_Energy_ev	-5264.21655
PM7_Electronic_Energy_ev	-43701.13786
PM7_Dipole_Debye	4.29044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	412.37
PM7_COSMO_Volue_cubic_ang	481.91
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	3.356679382783632
OPENEYE_Name	ethyl ~{N}-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-~{N}-methyl-carbamate
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CCN(C(=O)OCC)C)OCO5)OCO2
Canonical_SMILES	CCOC(=O)N(CCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)C
InChI	1/C23H22N2O6/c1-3-27-23(26)25(2)7-6-15-9-20-21(30-12-29-20)10-16(15)18-8-14-4-5-19-22(31-13-28-19)17(14)11-24-18/h4-5,8-11H,3,6-7,12-13H2,1-2H3
InChI_3D	1S/C23H22N2O6/c1-3-27-23(26)25(2)7-6-15-9-20-21(30-12-29-20)10-16(15)18-8-14-4-5-19-22(31-13-28-19)17(14)11-24-18/h4-5,8-11H,3,6-7,12-13H2,1-2H3
AuxInfo	1/0/N:19,20,23,1,2,21,22,3,5,4,6,18,17,7,10,9,8,15,11,13,12,14,16,24,25,26,31,27,29,28,30/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;;s10;s21;s19;s6d15;s16s20s22;d16;s11s17;s12s18;s13s18;s14s17;s16s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/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;;-.8693,3.5029,0;3.817,2.5999,0;-2.9482,-3.0919,0;.8629,5.5027,0;-2.6013,3.503,0;-1.7355,1.003,0;-1.7354,2.003,0;-.0031,5.0028,0;0,1.0056,0;-1.7353,3.003,0;-.0033,3.0028,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;-.8692,4.5029,0;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;.613,5.9358,0;1.1129,5.0697,0;1.296,5.7527,0;-2.3513,3.936,0;-2.8514,3.0701,0;-3.0343,3.7531,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2354,2.0029,0;-2.2354,2.003,0;.2468,4.5698,0;-.2531,5.4359,0;
Duplicates	CHEMBL5185849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185849.sdf