CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197892 (2540796)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey UKUFFOJUBDRXOA-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.9509

PSA 67.01

MR 95.6894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.0337

PM7_Total_Energy_ev -3764.97784

PM7_Electronic_Energy_ev -28411.09895

PM7_Dipole_Debye 5.53879

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 352.65

PM7_COSMO_Volue_cubic_ang 399.01

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.7666859392646503

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(1~{H}-indazol-5-yl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc3c(c2)cn[nH]3

Canonical_SMILES O=C(Nc1ccc2c(c1)cn[nH]2)COc1ccccc1C(C)(C)C

InChI 1/C19H21N3O2/c1-19(2,3)15-6-4-5-7-17(15)24-12-18(23)21-14-8-9-16-13(10-14)11-20-22-16/h4-11H,12H2,1-3H3,(H,20,22)(H,21,23)/f/h21-22H

InChI_3D 1S/C19H21N3O2/c1-19(2,3)15-6-4-5-7-17(15)24-12-18(23)21-14-8-9-16-13(10-14)11-20-22-16/h4-11H,12H2,1-3H3,(H,20,22)(H,21,23)

AuxInfo 1/1/N:15,16,17,1,2,3,6,5,4,7,8,18,9,12,10,11,13,14,19,20,22,21,23,24/E:(1,2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7s8;d3;s4d9;s5d7;d6s10;;;;;s14;s10s15s16s17;d8;s11s20;s12s14;d14;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;/rC:-5.8538,-.628,0;-4.9899,-.1243,0;-5.8553,-1.628,0;.868,1.5137,0;0,1.0058,0;-4.1187,-.6256,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;-4.9841,-2.1294,0;1.736,1.0058,0;;-4.1113,-1.6308,0;-.8639,-1.5012,0;-3.9856,-3.131,0;-5.9856,-3.1279,0;-4.9872,-4.1294,0;-1.7292,-2.0024,0;-4.9856,-3.1294,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;.0028,-2,0;-2.5946,-2.5036,0;-6.2872,-.3786,0;-4.9913,.3757,0;-6.2883,-1.878,0;.868,2.0137,0;-.4337,1.2545,0;-3.6868,-.3738,0;.8677,-.9979,0;2.8483,-.7881,0;-3.9848,-2.631,0;-3.9864,-3.631,0;-3.4856,-3.1317,0;-5.9864,-3.6279,0;-5.9848,-2.6279,0;-6.4856,-3.1271,0;-4.4872,-4.1302,0;-5.4872,-4.1286,0;-4.9879,-4.6294,0;-1.4786,-2.4351,0;-1.9799,-1.5698,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5197892

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197892.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	UKUFFOJUBDRXOA-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.9509
PSA	67.01
MR	95.6894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.0337
PM7_Total_Energy_ev	-3764.97784
PM7_Electronic_Energy_ev	-28411.09895
PM7_Dipole_Debye	5.53879
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	352.65
PM7_COSMO_Volue_cubic_ang	399.01
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.7666859392646503
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(1~{H}-indazol-5-yl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc3c(c2)cn[nH]3
Canonical_SMILES	O=C(Nc1ccc2c(c1)cn[nH]2)COc1ccccc1C(C)(C)C
InChI	1/C19H21N3O2/c1-19(2,3)15-6-4-5-7-17(15)24-12-18(23)21-14-8-9-16-13(10-14)11-20-22-16/h4-11H,12H2,1-3H3,(H,20,22)(H,21,23)/f/h21-22H
InChI_3D	1S/C19H21N3O2/c1-19(2,3)15-6-4-5-7-17(15)24-12-18(23)21-14-8-9-16-13(10-14)11-20-22-16/h4-11H,12H2,1-3H3,(H,20,22)(H,21,23)
AuxInfo	1/1/N:15,16,17,1,2,3,6,5,4,7,8,18,9,12,10,11,13,14,19,20,22,21,23,24/E:(1,2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7s8;d3;s4d9;s5d7;d6s10;;;;;s14;s10s15s16s17;d8;s11s20;s12s14;d14;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;/rC:-5.8538,-.628,0;-4.9899,-.1243,0;-5.8553,-1.628,0;.868,1.5137,0;0,1.0058,0;-4.1187,-.6256,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;-4.9841,-2.1294,0;1.736,1.0058,0;;-4.1113,-1.6308,0;-.8639,-1.5012,0;-3.9856,-3.131,0;-5.9856,-3.1279,0;-4.9872,-4.1294,0;-1.7292,-2.0024,0;-4.9856,-3.1294,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;.0028,-2,0;-2.5946,-2.5036,0;-6.2872,-.3786,0;-4.9913,.3757,0;-6.2883,-1.878,0;.868,2.0137,0;-.4337,1.2545,0;-3.6868,-.3738,0;.8677,-.9979,0;2.8483,-.7881,0;-3.9848,-2.631,0;-3.9864,-3.631,0;-3.4856,-3.1317,0;-5.9864,-3.6279,0;-5.9848,-2.6279,0;-6.4856,-3.1271,0;-4.4872,-4.1302,0;-5.4872,-4.1286,0;-4.9879,-4.6294,0;-1.4786,-2.4351,0;-1.9799,-1.5698,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5197892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197892.sdf