CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192242 (2534617)

Formula C₁₉H₂₄N₂O₄

MW 344.41

InChIKey RQZSZEDRWVBDRP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.8821

PSA 69.56

MR 98.6307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.77163

PM7_Total_Energy_ev -4210.78337

PM7_Electronic_Energy_ev -31275.04494

PM7_Dipole_Debye 4.96834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 389.23

PM7_COSMO_Volue_cubic_ang 426.15

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.6114130434782608

OPENEYE_Name (~{E})-~{N}-butyl-4-(6,7-dimethoxy-1-oxo-2-isoquinolyl)but-2-enamide

SMILES c1c2c(cc(c1OC)OC)c(=O)n(cc2)CC=CC(=O)NCCCC

Canonical_SMILES CCCCNC(=O)/C=C/Cn1ccc2c(c1=O)cc(c(c2)OC)OC

InChI 1/C19H24N2O4/c1-4-5-9-20-18(22)7-6-10-21-11-8-14-12-16(24-2)17(25-3)13-15(14)19(21)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H24N2O4/c1-4-5-9-20-18(22)7-6-10-21-11-8-14-12-16(24-2)17(25-3)13-15(14)19(21)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,20,22)/b7-6+

AuxInfo 1/1/N:13,14,15,17,18,11,10,7,19,16,8,1,2,3,4,5,6,12,9,21,20,23,22,24,25/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s4;;w10;s10;;;;s11;s13;s17;s18;s8s9s16;s12s19;d9;d12;s5s14;s6s15;s1;s2;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.0855,1.4875,0;5.2222,1.9921,0;6.9542,1.9829,0;11.2923,3.4598,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3535,1.4968,0;10.4236,2.9644,0;9.5549,2.469,0;8.6862,1.9737,0;3.4848,1.0014,0;7.8175,1.4783,0;2.6154,2.5125,0;6.9595,2.9829,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;6.0828,.9875,0;5.2248,2.4921,0;11.0446,3.8941,0;11.5399,3.0254,0;11.7266,3.7075,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.6012,1.0624,0;4.1058,1.9311,0;10.6713,2.5301,0;10.1759,3.3988,0;9.8026,2.0347,0;9.3072,2.9034,0;8.9339,1.5393,0;8.4385,2.408,0;7.8149,.9783,0;

Duplicates CHEMBL5192242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192242.sdf

Formula	C₁₉H₂₄N₂O₄
MW	344.41
InChIKey	RQZSZEDRWVBDRP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.8821
PSA	69.56
MR	98.6307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.77163
PM7_Total_Energy_ev	-4210.78337
PM7_Electronic_Energy_ev	-31275.04494
PM7_Dipole_Debye	4.96834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	389.23
PM7_COSMO_Volue_cubic_ang	426.15
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.6114130434782608
OPENEYE_Name	(~{E})-~{N}-butyl-4-(6,7-dimethoxy-1-oxo-2-isoquinolyl)but-2-enamide
SMILES	c1c2c(cc(c1OC)OC)c(=O)n(cc2)CC=CC(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)/C=C/Cn1ccc2c(c1=O)cc(c(c2)OC)OC
InChI	1/C19H24N2O4/c1-4-5-9-20-18(22)7-6-10-21-11-8-14-12-16(24-2)17(25-3)13-15(14)19(21)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H24N2O4/c1-4-5-9-20-18(22)7-6-10-21-11-8-14-12-16(24-2)17(25-3)13-15(14)19(21)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,20,22)/b7-6+
AuxInfo	1/1/N:13,14,15,17,18,11,10,7,19,16,8,1,2,3,4,5,6,12,9,21,20,23,22,24,25/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s4;;w10;s10;;;;s11;s13;s17;s18;s8s9s16;s12s19;d9;d12;s5s14;s6s15;s1;s2;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;6.0855,1.4875,0;5.2222,1.9921,0;6.9542,1.9829,0;11.2923,3.4598,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3535,1.4968,0;10.4236,2.9644,0;9.5549,2.469,0;8.6862,1.9737,0;3.4848,1.0014,0;7.8175,1.4783,0;2.6154,2.5125,0;6.9595,2.9829,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;6.0828,.9875,0;5.2248,2.4921,0;11.0446,3.8941,0;11.5399,3.0254,0;11.7266,3.7075,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.6012,1.0624,0;4.1058,1.9311,0;10.6713,2.5301,0;10.1759,3.3988,0;9.8026,2.0347,0;9.3072,2.9034,0;8.9339,1.5393,0;8.4385,2.408,0;7.8149,.9783,0;
Duplicates	CHEMBL5192242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192242.sdf