CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197759_s0 (2540650)

Formula C₂₀H₂₃N₃O₄

MW 369.42

InChIKey NZTLAKLMVYEKRS-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 -115.61141

PM7_Total_Energy_ev -4506.9154

PM7_Electronic_Energy_ev -35676.34105

PM7_Dipole_Debye 4.1117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 387.41

PM7_COSMO_Volue_cubic_ang 440.46

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.6560524118738402

OPENEYE_Name ~{N}-[(1~{S},2~{R})-2-methyl-1-(4-pyridylcarbamoyl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

SMILES c1cc2c(cc1C(=O)NC(C(=O)Nc3ccncc3)C(C)CC)OCCO2

Canonical_SMILES CC[C@H]([C@@H](C(=O)Nc1ccncc1)NC(=O)c1ccc2c(c1)OCCO2)C

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

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

AuxInfo 1/1/N:16,17,18,1,2,3,4,6,7,14,15,5,20,8,9,10,11,19,12,13,21,22,23,24,25,26,27/E:(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;;;s14;;;s16;s13;s17s18s19;s6d7;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:-3.8701,-4.2363,0;-4.8756,-4.2407,0;-.8675,.4975,0;.8675,.4975,0;-3.8675,-2.5003,0;-.8675,1.5027,0;.8675,1.5027,0;-3.366,-3.366,0;;-5.3721,-3.3662,0;-4.8692,-2.4953,0;-2.366,-3.366,0;-.866,-1.5,0;-6.8769,-2.4972,0;-6.3739,-1.6263,0;-.866,-5.5,0;.134,-3.5,0;-.866,-4.5,0;-.866,-2.5,0;-.866,-3.5,0;0,2.0104,0;0,-1,0;-1.866,-2.5,0;-1.866,-4.2321,0;-1.7321,-1,0;-6.3749,-3.3709,0;-5.3691,-1.6292,0;-3.6195,-4.6689,0;-5.1263,-4.6733,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6168,-2.0677,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2604,-2.818,0;-7.2596,-2.1754,0;-6.8436,-1.4547,0;-6.2861,-1.134,0;-1.366,-5.5,0;-.366,-5.5,0;-.866,-6,0;.134,-3,0;.134,-4,0;.634,-3.5,0;-1.366,-4.5,0;-.366,-4.5,0;-.366,-2.5,0;-1.366,-3.5,0;.433,-1.25,0;-2.116,-2.067,0;

Duplicates CHEMBL5197759_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197759_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197759_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197759_s0.sdf

Formula	C₂₀H₂₃N₃O₄
MW	369.42
InChIKey	NZTLAKLMVYEKRS-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	-115.61141
PM7_Total_Energy_ev	-4506.9154
PM7_Electronic_Energy_ev	-35676.34105
PM7_Dipole_Debye	4.1117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	387.41
PM7_COSMO_Volue_cubic_ang	440.46
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.6560524118738402
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-methyl-1-(4-pyridylcarbamoyl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILES	c1cc2c(cc1C(=O)NC(C(=O)Nc3ccncc3)C(C)CC)OCCO2
Canonical_SMILES	CC[C@H]([C@@H](C(=O)Nc1ccncc1)NC(=O)c1ccc2c(c1)OCCO2)C
InChI	1/C20H23N3O4/c1-3-13(2)18(20(25)22-15-6-8-21-9-7-15)23-19(24)14-4-5-16-17(12-14)27-11-10-26-16/h4-9,12-13,18H,3,10-11H2,1-2H3,(H,23,24)(H,21,22,25)/f/h22-23H
InChI_3D	1S/C20H23N3O4/c1-3-13(2)18(20(25)22-15-6-8-21-9-7-15)23-19(24)14-4-5-16-17(12-14)27-11-10-26-16/h4-9,12-13,18H,3,10-11H2,1-2H3,(H,23,24)(H,21,22,25)/t13-,18+/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,6,7,14,15,5,20,8,9,10,11,19,12,13,21,22,23,24,25,26,27/E:(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;;;s14;;;s16;s13;s17s18s19;s6d7;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:-3.8701,-4.2363,0;-4.8756,-4.2407,0;-.8675,.4975,0;.8675,.4975,0;-3.8675,-2.5003,0;-.8675,1.5027,0;.8675,1.5027,0;-3.366,-3.366,0;;-5.3721,-3.3662,0;-4.8692,-2.4953,0;-2.366,-3.366,0;-.866,-1.5,0;-6.8769,-2.4972,0;-6.3739,-1.6263,0;-.866,-5.5,0;.134,-3.5,0;-.866,-4.5,0;-.866,-2.5,0;-.866,-3.5,0;0,2.0104,0;0,-1,0;-1.866,-2.5,0;-1.866,-4.2321,0;-1.7321,-1,0;-6.3749,-3.3709,0;-5.3691,-1.6292,0;-3.6195,-4.6689,0;-5.1263,-4.6733,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6168,-2.0677,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2604,-2.818,0;-7.2596,-2.1754,0;-6.8436,-1.4547,0;-6.2861,-1.134,0;-1.366,-5.5,0;-.366,-5.5,0;-.866,-6,0;.134,-3,0;.134,-4,0;.634,-3.5,0;-1.366,-4.5,0;-.366,-4.5,0;-.366,-2.5,0;-1.366,-3.5,0;.433,-1.25,0;-2.116,-2.067,0;
Duplicates	CHEMBL5197759_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197759_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197759_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197759_s0.sdf