CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196430 (2539219)

Formula C₂₁H₂₆N₂O₄

MW 370.45

InChIKey MEYDDTLLBGAOIV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

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 3.32

logP 3.4147

PSA 69.56

MR 106.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.19719

PM7_Total_Energy_ev -4483.7107

PM7_Electronic_Energy_ev -34834.28922

PM7_Dipole_Debye 5.06374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 406.97

PM7_COSMO_Volue_cubic_ang 457.96

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.6021889419011957

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

SMILES c1c2c(cc(c1OC)OC)c(=O)n(cc2)CC=CC(=O)NC3CCCCC3

Canonical_SMILES COc1cc2c(cc1OC)ccn(c2=O)C/C=C/C(=O)NC1CCCCC1

InChI 1/C21H26N2O4/c1-26-18-13-15-10-12-23(21(25)17(15)14-19(18)27-2)11-6-9-20(24)22-16-7-4-3-5-8-16/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H26N2O4/c1-26-18-13-15-10-12-23(21(25)17(15)14-19(18)27-2)11-6-9-20(24)22-16-7-4-3-5-8-16/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3,(H,22,24)/b9-6+

AuxInfo 1/1/N:19,20,13,14,15,11,16,17,10,7,21,8,1,2,3,18,4,5,6,12,9,23,22,25,24,26,27/E:(4,5)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s4;;w10;s10;;s13;s13;s14;s15;s16s17;;;s11;s8s9s21;s12s18;d9;d12;s5s19;s6s20;s1;s2;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/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;11.315,1.9816,0;10.6688,1.2184,0;10.9826,2.9248,0;9.6802,1.4002,0;9.9939,3.1066,0;9.3377,2.3452,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3535,1.4968,0;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;11.75,2.2281,0;11.6339,1.5966,0;11.1005,.9661,0;10.4948,.7497,0;10.9867,3.4248,0;11.4757,3.0071,0;9.6775,.9002,0;9.1875,1.315,0;9.5638,3.3614,0;10.1693,3.5748,0;9.0199,2.7312,0;-.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;7.8149,.9783,0;

Duplicates CHEMBL5196430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196430.sdf

Formula	C₂₁H₂₆N₂O₄
MW	370.45
InChIKey	MEYDDTLLBGAOIV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
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	3.32
logP	3.4147
PSA	69.56
MR	106.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.19719
PM7_Total_Energy_ev	-4483.7107
PM7_Electronic_Energy_ev	-34834.28922
PM7_Dipole_Debye	5.06374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	406.97
PM7_COSMO_Volue_cubic_ang	457.96
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.6021889419011957
OPENEYE_Name	(~{E})-~{N}-cyclohexyl-4-(6,7-dimethoxy-1-oxo-2-isoquinolyl)but-2-enamide
SMILES	c1c2c(cc(c1OC)OC)c(=O)n(cc2)CC=CC(=O)NC3CCCCC3
Canonical_SMILES	COc1cc2c(cc1OC)ccn(c2=O)C/C=C/C(=O)NC1CCCCC1
InChI	1/C21H26N2O4/c1-26-18-13-15-10-12-23(21(25)17(15)14-19(18)27-2)11-6-9-20(24)22-16-7-4-3-5-8-16/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H26N2O4/c1-26-18-13-15-10-12-23(21(25)17(15)14-19(18)27-2)11-6-9-20(24)22-16-7-4-3-5-8-16/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3,(H,22,24)/b9-6+
AuxInfo	1/1/N:19,20,13,14,15,11,16,17,10,7,21,8,1,2,3,18,4,5,6,12,9,23,22,25,24,26,27/E:(4,5)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s4;;w10;s10;;s13;s13;s14;s15;s16s17;;;s11;s8s9s21;s12s18;d9;d12;s5s19;s6s20;s1;s2;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/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;11.315,1.9816,0;10.6688,1.2184,0;10.9826,2.9248,0;9.6802,1.4002,0;9.9939,3.1066,0;9.3377,2.3452,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3535,1.4968,0;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;11.75,2.2281,0;11.6339,1.5966,0;11.1005,.9661,0;10.4948,.7497,0;10.9867,3.4248,0;11.4757,3.0071,0;9.6775,.9002,0;9.1875,1.315,0;9.5638,3.3614,0;10.1693,3.5748,0;9.0199,2.7312,0;-.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;7.8149,.9783,0;
Duplicates	CHEMBL5196430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196430.sdf