CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185470_p0 (2527258)

Formula C₁₉H₁₆N₂O₄

MW 336.35

InChIKey LWQGOCHZKFUMBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.4695

PSA 61.84

MR 91.8797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.73292

PM7_Total_Energy_ev -4100.51998

PM7_Electronic_Energy_ev -30984.26436

PM7_Dipole_Debye 2.75027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 329.91

PM7_COSMO_Volue_cubic_ang 376.78

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.049651985777539

OPENEYE_Name 1-[5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]-~{N}-methyl-methanamine

SMILES c1cc2c(c3c1cnc(c3)c4ccc5c(c4CNC)OCO5)OCO2

Canonical_SMILES CNCc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2

InChI 1/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3

InChI_3D 1S/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,19,16,17,7,9,8,10,15,11,12,13,14,21,20,22,23,24,25/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;s10;s6d15;s18s19;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.6038,-.4989,0;-2.3884,1.372,0;3.4748,.0022,0;-3.263,1.8685,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-1.5181,1.8762,0;-1.5224,2.8769,0;3.4726,1.0054,0;-3.2586,2.8741,0;2.6012,1.5124,0;-2.3872,3.379,0;0,1.0056,0;3.817,2.5999,0;-3.5998,4.4676,0;.2078,4.8785,0;-.6568,3.3777,0;;.2088,3.8785,0;4.224,1.6775,0;-4.0078,3.547,0;2.814,2.4976,0;-2.598,4.3638,0;2.6037,-.9989,0;-2.3862,.872,0;3.9079,-.2477,0;-3.6956,1.6178,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-4.0755,4.6214,0;-3.4965,4.9568,0;.7078,4.8789,0;-.2922,4.878,0;.2074,5.3785,0;-.4064,2.9449,0;-.9072,3.8104,0;.642,3.6289,0;

Duplicates CHEMBL5185470_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p0.sdf

Formula	C₁₉H₁₆N₂O₄
MW	336.35
InChIKey	LWQGOCHZKFUMBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.4695
PSA	61.84
MR	91.8797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.73292
PM7_Total_Energy_ev	-4100.51998
PM7_Electronic_Energy_ev	-30984.26436
PM7_Dipole_Debye	2.75027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	329.91
PM7_COSMO_Volue_cubic_ang	376.78
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.049651985777539
OPENEYE_Name	1-[5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]-~{N}-methyl-methanamine
SMILES	c1cc2c(c3c1cnc(c3)c4ccc5c(c4CNC)OCO5)OCO2
Canonical_SMILES	CNCc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2
InChI	1/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3
InChI_3D	1S/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,19,16,17,7,9,8,10,15,11,12,13,14,21,20,22,23,24,25/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;s10;s6d15;s18s19;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.6038,-.4989,0;-2.3884,1.372,0;3.4748,.0022,0;-3.263,1.8685,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-1.5181,1.8762,0;-1.5224,2.8769,0;3.4726,1.0054,0;-3.2586,2.8741,0;2.6012,1.5124,0;-2.3872,3.379,0;0,1.0056,0;3.817,2.5999,0;-3.5998,4.4676,0;.2078,4.8785,0;-.6568,3.3777,0;;.2088,3.8785,0;4.224,1.6775,0;-4.0078,3.547,0;2.814,2.4976,0;-2.598,4.3638,0;2.6037,-.9989,0;-2.3862,.872,0;3.9079,-.2477,0;-3.6956,1.6178,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-4.0755,4.6214,0;-3.4965,4.9568,0;.7078,4.8789,0;-.2922,4.878,0;.2074,5.3785,0;-.4064,2.9449,0;-.9072,3.8104,0;.642,3.6289,0;
Duplicates	CHEMBL5185470_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p0.sdf