CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194217_s0 (2536807)

Formula C₂₀H₂₃N₃O₄

MW 369.42

InChIKey XFAHCUDBWSJPKF-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.0999

PSA 89.55

MR 101.165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.035

PM7_Total_Energy_ev -4506.68845

PM7_Electronic_Energy_ev -36979.12405

PM7_Dipole_Debye 2.0706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 378.91

PM7_COSMO_Volue_cubic_ang 443.49

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.675370559114735

OPENEYE_Name ~{N}-[(1~{S},2~{R})-2-methyl-1-(3-pyridylcarbamoyl)butyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES c1cc(c2c(c1)OCCO2)C(=O)NC(C(=O)Nc3cccnc3)C(C)CC

Canonical_SMILES CC[C@H]([C@@H](C(=O)Nc1cccnc1)NC(=O)c1cccc2c1OCCO2)C

InChI 1/C20H23N3O4/c1-3-13(2)17(20(25)22-14-6-5-9-21-12-14)23-19(24)15-7-4-8-16-18(15)27-11-10-26-16/h4-9,12-13,17H,3,10-11H2,1-2H3,(H,22,25)(H,23,24)/f/h22-23H

InChI_3D 1S/C20H23N3O4/c1-3-13(2)17(20(25)22-14-6-5-9-21-12-14)23-19(24)15-7-4-8-16-18(15)27-11-10-26-16/h4-9,12-13,17H,3,10-11H2,1-2H3,(H,22,25)(H,23,24)/t13-,17+/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,4,3,5,6,14,15,7,20,9,8,10,19,11,12,13,21,22,23,24,25,26,27/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d7;d5;d8s10;s8;;;s14;;;s16;s13;s17s18s19;d6s7;s9s13;s12s19;d12;d13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s22;s23;/rC:6.48,1.7386,0;-.8675,.4975,0;5.9756,.8685,0;;5.9838,2.6132,0;-.8675,1.5027,0;.8675,1.5027,0;4.9751,.8731,0;.8675,.4975,0;4.9783,2.6091,0;4.4728,1.7397,0;4.0979,-.6412,0;1.7313,-1.0038,0;3.4761,3.4826,0;2.9705,2.6131,0;5.1925,-3.0088,0;2.9607,-2.8716,0;4.3272,-2.5075,0;2.5966,-1.505,0;3.4619,-2.0063,0;0,2.0104,0;1.7328,-.0038,0;3.0979,-.6397,0;4.5966,-1.5079,0;.8646,-1.5025,0;4.4837,3.4815,0;3.4728,1.7428,0;6.98,1.7362,0;-1.3001,.2469,0;6.2242,.4347,0;0,-.5,0;6.2346,3.0457,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5637,3.9748,0;3.0066,3.6547,0;2.5882,2.9353,0;2.5871,2.2922,0;5.4432,-2.5761,0;4.9419,-3.4414,0;5.6252,-3.2594,0;3.3933,-3.1222,0;2.528,-2.6209,0;2.7101,-3.3042,0;4.0766,-2.9402,0;4.5779,-2.0749,0;2.346,-1.9377,0;3.7126,-1.5736,0;2.1662,.2456,0;2.8485,-.2063,0;

Duplicates CHEMBL5194217_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194217_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194217_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194217_s0.sdf

Formula	C₂₀H₂₃N₃O₄
MW	369.42
InChIKey	XFAHCUDBWSJPKF-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.0999
PSA	89.55
MR	101.165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.035
PM7_Total_Energy_ev	-4506.68845
PM7_Electronic_Energy_ev	-36979.12405
PM7_Dipole_Debye	2.0706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	378.91
PM7_COSMO_Volue_cubic_ang	443.49
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.675370559114735
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-methyl-1-(3-pyridylcarbamoyl)butyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1cc(c2c(c1)OCCO2)C(=O)NC(C(=O)Nc3cccnc3)C(C)CC
Canonical_SMILES	CC[C@H]([C@@H](C(=O)Nc1cccnc1)NC(=O)c1cccc2c1OCCO2)C
InChI	1/C20H23N3O4/c1-3-13(2)17(20(25)22-14-6-5-9-21-12-14)23-19(24)15-7-4-8-16-18(15)27-11-10-26-16/h4-9,12-13,17H,3,10-11H2,1-2H3,(H,22,25)(H,23,24)/f/h22-23H
InChI_3D	1S/C20H23N3O4/c1-3-13(2)17(20(25)22-14-6-5-9-21-12-14)23-19(24)15-7-4-8-16-18(15)27-11-10-26-16/h4-9,12-13,17H,3,10-11H2,1-2H3,(H,22,25)(H,23,24)/t13-,17+/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,4,3,5,6,14,15,7,20,9,8,10,19,11,12,13,21,22,23,24,25,26,27/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d7;d5;d8s10;s8;;;s14;;;s16;s13;s17s18s19;d6s7;s9s13;s12s19;d12;d13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s22;s23;/rC:6.48,1.7386,0;-.8675,.4975,0;5.9756,.8685,0;;5.9838,2.6132,0;-.8675,1.5027,0;.8675,1.5027,0;4.9751,.8731,0;.8675,.4975,0;4.9783,2.6091,0;4.4728,1.7397,0;4.0979,-.6412,0;1.7313,-1.0038,0;3.4761,3.4826,0;2.9705,2.6131,0;5.1925,-3.0088,0;2.9607,-2.8716,0;4.3272,-2.5075,0;2.5966,-1.505,0;3.4619,-2.0063,0;0,2.0104,0;1.7328,-.0038,0;3.0979,-.6397,0;4.5966,-1.5079,0;.8646,-1.5025,0;4.4837,3.4815,0;3.4728,1.7428,0;6.98,1.7362,0;-1.3001,.2469,0;6.2242,.4347,0;0,-.5,0;6.2346,3.0457,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5637,3.9748,0;3.0066,3.6547,0;2.5882,2.9353,0;2.5871,2.2922,0;5.4432,-2.5761,0;4.9419,-3.4414,0;5.6252,-3.2594,0;3.3933,-3.1222,0;2.528,-2.6209,0;2.7101,-3.3042,0;4.0766,-2.9402,0;4.5779,-2.0749,0;2.346,-1.9377,0;3.7126,-1.5736,0;2.1662,.2456,0;2.8485,-.2063,0;
Duplicates	CHEMBL5194217_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194217_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194217_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194217_s0.sdf