CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192434_s0 (2534813)

Formula C₂₀H₂₃N₃O₄

MW 369.42

InChIKey QGMXXWOVSHKUKZ-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 -115.6726

PM7_Total_Energy_ev -4506.80486

PM7_Electronic_Energy_ev -36975.40334

PM7_Dipole_Debye 3.16524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 378.81

PM7_COSMO_Volue_cubic_ang 444

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.710093447874199

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

SMILES c1cc(c2c(c1)OCCO2)C(=O)NC(C(=O)Nc3ccncc3)C(C)CC

Canonical_SMILES CC[C@H]([C@@H](C(=O)Nc1ccncc1)NC(=O)c1cccc2c1OCCO2)C

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

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

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,14,15,20,9,8,10,19,11,12,13,21,22,23,24,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;d8s10;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:-4.8692,-2.4976,0;-3.8635,-2.498,0;-5.3773,-3.3654,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.366,-3.366,0;;-4.8698,-4.2334,0;-3.8641,-4.2351,0;-2.366,-3.366,0;-.866,-1.5,0;-4.8726,-5.9711,0;-3.8669,-5.9728,0;-.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;-5.3768,-5.0987,0;-3.3655,-5.1019,0;-5.1179,-2.0638,0;-3.6128,-2.0654,0;-5.8773,-3.3652,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3425,-6.142,0;-4.7862,-6.4636,0;-3.954,-6.4651,0;-3.397,-6.1437,0;-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 CHEMBL5192434_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192434_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192434_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192434_s0.sdf

Formula	C₂₀H₂₃N₃O₄
MW	369.42
InChIKey	QGMXXWOVSHKUKZ-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	-115.6726
PM7_Total_Energy_ev	-4506.80486
PM7_Electronic_Energy_ev	-36975.40334
PM7_Dipole_Debye	3.16524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	378.81
PM7_COSMO_Volue_cubic_ang	444
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.710093447874199
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-methyl-1-(4-pyridylcarbamoyl)butyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1cc(c2c(c1)OCCO2)C(=O)NC(C(=O)Nc3ccncc3)C(C)CC
Canonical_SMILES	CC[C@H]([C@@H](C(=O)Nc1ccncc1)NC(=O)c1cccc2c1OCCO2)C
InChI	1/C20H23N3O4/c1-3-13(2)17(20(25)22-14-7-9-21-10-8-14)23-19(24)15-5-4-6-16-18(15)27-12-11-26-16/h4-10,13,17H,3,11-12H2,1-2H3,(H,23,24)(H,21,22,25)/f/h22-23H
InChI_3D	1S/C20H23N3O4/c1-3-13(2)17(20(25)22-14-7-9-21-10-8-14)23-19(24)15-5-4-6-16-18(15)27-12-11-26-16/h4-10,13,17H,3,11-12H2,1-2H3,(H,23,24)(H,21,22,25)/t13-,17+/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,14,15,20,9,8,10,19,11,12,13,21,22,23,24,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;d8s10;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:-4.8692,-2.4976,0;-3.8635,-2.498,0;-5.3773,-3.3654,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.366,-3.366,0;;-4.8698,-4.2334,0;-3.8641,-4.2351,0;-2.366,-3.366,0;-.866,-1.5,0;-4.8726,-5.9711,0;-3.8669,-5.9728,0;-.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;-5.3768,-5.0987,0;-3.3655,-5.1019,0;-5.1179,-2.0638,0;-3.6128,-2.0654,0;-5.8773,-3.3652,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3425,-6.142,0;-4.7862,-6.4636,0;-3.954,-6.4651,0;-3.397,-6.1437,0;-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	CHEMBL5192434_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192434_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192434_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192434_s0.sdf