CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199855 (2542849)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey BQITUVMFZOMWQL-UHFFFAOYNA-N

Entry_Date 2023-10-01

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 1.96

logP 3.6322

PSA 66.57

MR 88.0435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.86087

PM7_Total_Energy_ev -3683.80567

PM7_Electronic_Energy_ev -27541.37338

PM7_Dipole_Debye 3.71025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 310.37

PM7_COSMO_Volue_cubic_ang 366.8

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.9078756077795784

OPENEYE_Name 5-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(2-methyl-3-pyridyl)furan-2-carboxamide

SMILES c1cc(c(nc1)C)N(C(=O)c2ccc(o2)c3ccc(cc3)O)C

Canonical_SMILES Oc1ccc(cc1)c1ccc(o1)C(=O)N(c1cccnc1C)C

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

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

AuxInfo 1/0/N:17,18,1,4,2,3,5,6,7,8,9,15,10,12,11,13,14,16,19,20,23,21,22/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1;s2d3;s4;s5d6;d7s10;d8;d11;s14;s15;;d9s15;s11s16s18;d16;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s23;/rC:-.8675,.4975,0;6.4067,-2.9336,0;6.231,-1.2075,0;;7.4068,-2.8318,0;7.231,-1.1057,0;4.3289,-3.0881,0;3.3499,-2.8771,0;-.8675,1.5027,0;5.8239,-2.121,0;.8675,.4975,0;7.824,-1.9173,0;4.8291,-2.2222,0;3.2456,-1.881,0;.8675,1.5027,0;2.3803,-1.3797,0;2.3856,2.3732,0;3.2485,.119,0;0,2.0104,0;2.3818,-.3797,0;1.5136,-1.8784,0;4.1644,-1.4746,0;8.8188,-1.8161,0;-1.3001,.2469,0;6.2012,-3.3894,0;5.9378,-.8025,0;0,-.5,0;7.6981,-3.2381,0;7.4345,-.649,0;4.5316,-3.5452,0;2.9778,-3.211,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;9.1114,-2.2215,0;

Duplicates CHEMBL5199855

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	BQITUVMFZOMWQL-UHFFFAOYNA-N
Entry_Date	2023-10-01
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	1.96
logP	3.6322
PSA	66.57
MR	88.0435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.86087
PM7_Total_Energy_ev	-3683.80567
PM7_Electronic_Energy_ev	-27541.37338
PM7_Dipole_Debye	3.71025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	310.37
PM7_COSMO_Volue_cubic_ang	366.8
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.9078756077795784
OPENEYE_Name	5-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(2-methyl-3-pyridyl)furan-2-carboxamide
SMILES	c1cc(c(nc1)C)N(C(=O)c2ccc(o2)c3ccc(cc3)O)C
Canonical_SMILES	Oc1ccc(cc1)c1ccc(o1)C(=O)N(c1cccnc1C)C
InChI	1/C18H16N2O3/c1-12-15(4-3-11-19-12)20(2)18(22)17-10-9-16(23-17)13-5-7-14(21)8-6-13/h3-11,21H,1-2H3
InChI_3D	1S/C18H16N2O3/c1-12-15(4-3-11-19-12)20(2)18(22)17-10-9-16(23-17)13-5-7-14(21)8-6-13/h3-11,21H,1-2H3
AuxInfo	1/0/N:17,18,1,4,2,3,5,6,7,8,9,15,10,12,11,13,14,16,19,20,23,21,22/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1;s2d3;s4;s5d6;d7s10;d8;d11;s14;s15;;d9s15;s11s16s18;d16;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s23;/rC:-.8675,.4975,0;6.4067,-2.9336,0;6.231,-1.2075,0;;7.4068,-2.8318,0;7.231,-1.1057,0;4.3289,-3.0881,0;3.3499,-2.8771,0;-.8675,1.5027,0;5.8239,-2.121,0;.8675,.4975,0;7.824,-1.9173,0;4.8291,-2.2222,0;3.2456,-1.881,0;.8675,1.5027,0;2.3803,-1.3797,0;2.3856,2.3732,0;3.2485,.119,0;0,2.0104,0;2.3818,-.3797,0;1.5136,-1.8784,0;4.1644,-1.4746,0;8.8188,-1.8161,0;-1.3001,.2469,0;6.2012,-3.3894,0;5.9378,-.8025,0;0,-.5,0;7.6981,-3.2381,0;7.4345,-.649,0;4.5316,-3.5452,0;2.9778,-3.211,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;9.1114,-2.2215,0;
Duplicates	CHEMBL5199855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199855.sdf