CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100929 (979)

Formula C₁₇H₁₆N₂O₄

MW 312.32

InChIKey ASFKGJZCLKKUJO-LILDFLRNNA-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.8853

PSA 77.5

MR 84.8432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.45241

PM7_Total_Energy_ev -3855.85947

PM7_Electronic_Energy_ev -26597.97289

PM7_Dipole_Debye 7.38527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 336.82

PM7_COSMO_Volue_cubic_ang 361.43

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.888287676909346

OPENEYE_Name ~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-4,5-dimethyl-furan-2-carboxamide

SMILES c1cc(cc(c1c2cnco2)OC)NC(=O)c3cc(c(o3)C)C

Canonical_SMILES COc1cc(ccc1c1ocnc1)NC(=O)c1oc(c(c1)C)C

InChI 1/C17H16N2O4/c1-10-6-15(23-11(10)2)17(20)19-12-4-5-13(14(7-12)21-3)16-8-18-9-22-16/h4-9H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H16N2O4/c1-10-6-15(23-11(10)2)17(20)19-12-4-5-13(14(7-12)21-3)16-8-18-9-22-16/h4-9H,1-3H3,(H,19,20)

AuxInfo 1/1/N:15,16,17,2,1,3,4,5,6,8,13,9,7,10,12,11,14,18,19,20,23,21,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s3;s2d4;s4d7;d5s7;d3;d8;s12;s8;s13;;s5d6;s9s14;d14;s6s11;s12s13;s10s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-2.0024,.5855,0;-2.9537,.8941,0;-6.0897,2.8629,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.9029,3.4474,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-5.2853,3.457,0;-6.6007,4.4023,0;-4.3328,3.1525,0;-7.852,3.1323,0;-7.1938,5.2074,0;-.9344,3.8933,0;1.0014,0,0;-4.1202,2.1754,0;-3.5929,3.8252,0;.5007,1.5426,0;-5.5961,4.4079,0;-.7232,2.9159,0;-1.8976,.0966,0;-3.3241,.5583,0;-6.0864,2.3629,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.0095,3.6068,0;-7.6944,2.6578,0;-8.3265,2.9747,0;-6.7912,5.5039,0;-7.5964,4.9108,0;-7.4904,5.6099,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;

Duplicates CHEMBL100929

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100929.sdf

Formula	C₁₇H₁₆N₂O₄
MW	312.32
InChIKey	ASFKGJZCLKKUJO-LILDFLRNNA-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.8853
PSA	77.5
MR	84.8432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.45241
PM7_Total_Energy_ev	-3855.85947
PM7_Electronic_Energy_ev	-26597.97289
PM7_Dipole_Debye	7.38527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	336.82
PM7_COSMO_Volue_cubic_ang	361.43
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.888287676909346
OPENEYE_Name	~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-4,5-dimethyl-furan-2-carboxamide
SMILES	c1cc(cc(c1c2cnco2)OC)NC(=O)c3cc(c(o3)C)C
Canonical_SMILES	COc1cc(ccc1c1ocnc1)NC(=O)c1oc(c(c1)C)C
InChI	1/C17H16N2O4/c1-10-6-15(23-11(10)2)17(20)19-12-4-5-13(14(7-12)21-3)16-8-18-9-22-16/h4-9H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H16N2O4/c1-10-6-15(23-11(10)2)17(20)19-12-4-5-13(14(7-12)21-3)16-8-18-9-22-16/h4-9H,1-3H3,(H,19,20)
AuxInfo	1/1/N:15,16,17,2,1,3,4,5,6,8,13,9,7,10,12,11,14,18,19,20,23,21,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s3;s2d4;s4d7;d5s7;d3;d8;s12;s8;s13;;s5d6;s9s14;d14;s6s11;s12s13;s10s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-2.0024,.5855,0;-2.9537,.8941,0;-6.0897,2.8629,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.9029,3.4474,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-5.2853,3.457,0;-6.6007,4.4023,0;-4.3328,3.1525,0;-7.852,3.1323,0;-7.1938,5.2074,0;-.9344,3.8933,0;1.0014,0,0;-4.1202,2.1754,0;-3.5929,3.8252,0;.5007,1.5426,0;-5.5961,4.4079,0;-.7232,2.9159,0;-1.8976,.0966,0;-3.3241,.5583,0;-6.0864,2.3629,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.0095,3.6068,0;-7.6944,2.6578,0;-8.3265,2.9747,0;-6.7912,5.5039,0;-7.5964,4.9108,0;-7.4904,5.6099,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;
Duplicates	CHEMBL100929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100929.sdf