CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194767 (2537406)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey WFLPVPNPHDTGEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.6322

PSA 66.57

MR 88.0435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.94747

PM7_Total_Energy_ev -3683.88062

PM7_Electronic_Energy_ev -27177.82366

PM7_Dipole_Debye 3.30688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 313.61

PM7_COSMO_Volue_cubic_ang 369.12

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.8160858932393302

OPENEYE_Name 2-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)oxazole-4-carboxamide

SMILES c1ccc(c(c1)C)N(C(=O)c2coc(n2)c3ccc(cc3)O)C

Canonical_SMILES Oc1ccc(cc1)c1occ(n1)C(=O)N(c1ccccc1C)C

InChI 1/C18H16N2O3/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3

InChI_3D 1S/C18H16N2O3/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3

AuxInfo 1/0/N:17,18,1,2,5,6,3,4,7,8,9,11,10,13,14,12,15,16,19,20,23,21,22/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9;s10;s14;s11;;s14d15;s12s16s18;d16;s9s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s23;/rC:-3.3559,-3.1355,0;-2.3618,-3.2442,0;2.4709,2.2382,0;3.0049,.5874,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;-3.1722,-1.4101,0;-2.1721,-1.5106,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.8866,.1874,0;-1.9888,.2117,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;5.1289,2.1861,0;-3.6504,-3.5396,0;-2.1597,-3.7016,0;2.0993,2.5727,0;2.8996,.0986,0;-4.2614,-2.1704,0;-1.2729,-2.4862,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-4.343,-.0167,0;-3.4302,.3915,0;-4.0907,.6439,0;-1.5317,.4145,0;-2.4458,.0089,0;-2.1915,.6687,0;5.2335,2.6751,0;

Duplicates CHEMBL5194767

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194767.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	WFLPVPNPHDTGEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.6322
PSA	66.57
MR	88.0435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.94747
PM7_Total_Energy_ev	-3683.88062
PM7_Electronic_Energy_ev	-27177.82366
PM7_Dipole_Debye	3.30688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	313.61
PM7_COSMO_Volue_cubic_ang	369.12
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.8160858932393302
OPENEYE_Name	2-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)oxazole-4-carboxamide
SMILES	c1ccc(c(c1)C)N(C(=O)c2coc(n2)c3ccc(cc3)O)C
Canonical_SMILES	Oc1ccc(cc1)c1occ(n1)C(=O)N(c1ccccc1C)C
InChI	1/C18H16N2O3/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3
InChI_3D	1S/C18H16N2O3/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3
AuxInfo	1/0/N:17,18,1,2,5,6,3,4,7,8,9,11,10,13,14,12,15,16,19,20,23,21,22/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9;s10;s14;s11;;s14d15;s12s16s18;d16;s9s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s23;/rC:-3.3559,-3.1355,0;-2.3618,-3.2442,0;2.4709,2.2382,0;3.0049,.5874,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;-3.1722,-1.4101,0;-2.1721,-1.5106,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.8866,.1874,0;-1.9888,.2117,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;5.1289,2.1861,0;-3.6504,-3.5396,0;-2.1597,-3.7016,0;2.0993,2.5727,0;2.8996,.0986,0;-4.2614,-2.1704,0;-1.2729,-2.4862,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-4.343,-.0167,0;-3.4302,.3915,0;-4.0907,.6439,0;-1.5317,.4145,0;-2.4458,.0089,0;-2.1915,.6687,0;5.2335,2.6751,0;
Duplicates	CHEMBL5194767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194767.sdf