CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188651 (2530638)

Formula C₁₆H₁₅N₃O₂

MW 281.31

InChIKey WUCPUGOZDXOSSQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2191

PSA 58.37

MR 82.4302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.84223

PM7_Total_Energy_ev -3314.43819

PM7_Electronic_Energy_ev -22617.1924

PM7_Dipole_Debye 2.22855

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.865

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 305.71

PM7_COSMO_Volue_cubic_ang 330.44

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 7.865

PM7_Energy_Gap_ev 6.589

PM7_Global_Hardness_ev 3.2945

PM7_Global_Softness_ev 0.30353619669145543

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -0.823625

PM7_Electrophilicity_ev 3.1703551752921535

OPENEYE_Name ~{N}-[3-(dimethylamino)phenyl]-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3cccc(c3)N(C)C

Canonical_SMILES O=C(c1noc2c1cccc2)Nc1cccc(c1)N(C)C

InChI 1/C16H15N3O2/c1-19(2)12-7-5-6-11(10-12)17-16(20)15-13-8-3-4-9-14(13)21-18-15/h3-10H,1-2H3,(H,17,20)/f/h17H

InChI_3D 1S/C16H15N3O2/c1-19(2)12-7-5-6-11(10-12)17-16(20)15-13-8-3-4-9-14(13)21-18-15/h3-10H,1-2H3,(H,17,20)

AuxInfo 1/1/N:15,16,1,2,3,5,6,4,7,8,10,11,9,12,13,14,18,17,19,20,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;s13;;;d13;s10s14;s11s15s16;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;/rC:;0,1.0058,0;2.2793,-4.6544,0;.868,-.4979,0;1.9745,-3.702,0;3.2622,-4.8649,0;.868,1.5137,0;3.6255,-3.1683,0;1.736,-.0013,0;2.6426,-2.9579,0;3.9403,-4.1229,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.2257,-5.2838,0;5.5884,-3.5901,0;3.2858,.5022,0;2.3336,-2.0068,0;4.9181,-4.3323,0;3.9809,-1.4716,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;1.9436,-5.025,0;.8677,-.9979,0;1.4855,-3.5973,0;3.4146,-5.3411,0;.868,2.0137,0;3.9595,-2.7963,0;4.75,-5.4376,0;5.7015,-5.13,0;5.3795,-5.7596,0;5.9595,-3.9253,0;5.2173,-3.255,0;5.9235,-3.2191,0;1.8445,-1.9028,0;

Duplicates CHEMBL5188651

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188651.sdf

Formula	C₁₆H₁₅N₃O₂
MW	281.31
InChIKey	WUCPUGOZDXOSSQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2191
PSA	58.37
MR	82.4302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.84223
PM7_Total_Energy_ev	-3314.43819
PM7_Electronic_Energy_ev	-22617.1924
PM7_Dipole_Debye	2.22855
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.865
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	305.71
PM7_COSMO_Volue_cubic_ang	330.44
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	7.865
PM7_Energy_Gap_ev	6.589
PM7_Global_Hardness_ev	3.2945
PM7_Global_Softness_ev	0.30353619669145543
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-0.823625
PM7_Electrophilicity_ev	3.1703551752921535
OPENEYE_Name	~{N}-[3-(dimethylamino)phenyl]-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3cccc(c3)N(C)C
Canonical_SMILES	O=C(c1noc2c1cccc2)Nc1cccc(c1)N(C)C
InChI	1/C16H15N3O2/c1-19(2)12-7-5-6-11(10-12)17-16(20)15-13-8-3-4-9-14(13)21-18-15/h3-10H,1-2H3,(H,17,20)/f/h17H
InChI_3D	1S/C16H15N3O2/c1-19(2)12-7-5-6-11(10-12)17-16(20)15-13-8-3-4-9-14(13)21-18-15/h3-10H,1-2H3,(H,17,20)
AuxInfo	1/1/N:15,16,1,2,3,5,6,4,7,8,10,11,9,12,13,14,18,17,19,20,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;s13;;;d13;s10s14;s11s15s16;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;/rC:;0,1.0058,0;2.2793,-4.6544,0;.868,-.4979,0;1.9745,-3.702,0;3.2622,-4.8649,0;.868,1.5137,0;3.6255,-3.1683,0;1.736,-.0013,0;2.6426,-2.9579,0;3.9403,-4.1229,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.2257,-5.2838,0;5.5884,-3.5901,0;3.2858,.5022,0;2.3336,-2.0068,0;4.9181,-4.3323,0;3.9809,-1.4716,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;1.9436,-5.025,0;.8677,-.9979,0;1.4855,-3.5973,0;3.4146,-5.3411,0;.868,2.0137,0;3.9595,-2.7963,0;4.75,-5.4376,0;5.7015,-5.13,0;5.3795,-5.7596,0;5.9595,-3.9253,0;5.2173,-3.255,0;5.9235,-3.2191,0;1.8445,-1.9028,0;
Duplicates	CHEMBL5188651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188651.sdf