CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190577 (104517)

Formula C₁₆H₁₇N₃O₃

MW 299.33

InChIKey PMOOVYCFIZFVLO-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

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 2.52

logP 3.117

PSA 69.29

MR 83.8992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.81612

PM7_Total_Energy_ev -3637.34395

PM7_Electronic_Energy_ev -26145.23241

PM7_Dipole_Debye 4.80826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.93

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 324.42

PM7_COSMO_Volue_cubic_ang 347.47

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 7.93

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.025

PM7_Electronigativity_ev 4.025

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.074343790012804

OPENEYE_Name ~{N}-(4-methoxy-1-methyl-indazol-3-yl)-2,5-dimethyl-furan-3-carboxamide

SMILES c1cc2c(c(c1)OC)c(nn2C)NC(=O)c3cc(oc3C)C

Canonical_SMILES COc1cccc2c1c(NC(=O)c1cc(oc1C)C)nn2C

InChI 1/C16H17N3O3/c1-9-8-11(10(2)22-9)16(20)17-15-14-12(19(3)18-15)6-5-7-13(14)21-4/h5-8H,1-4H3,(H,17,18,20)/f/h17H

InChI_3D 1S/C16H17N3O3/c1-9-8-11(10(2)22-9)16(20)17-15-14-12(19(3)18-15)6-5-7-13(14)21-4/h5-8H,1-4H3,(H,17,18,20)

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,9,10,6,7,8,5,11,12,19,17,18,20,22,21/F:m/rA:39nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d4;d6;s5;s6;s9;s10;;;d11;s7s15s17;s11s12;d12;s9s10;s8s16;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:0,1.0058,0;.868,1.5137,0;;3.9319,-3.9455,0;1.736,-.0013,0;4.5216,-3.136,0;1.736,1.0058,0;.868,-.4979,0;4.5208,-4.7537,0;5.4745,-3.4444,0;2.6938,-.3126,0;3.9809,-1.4716,0;4.2102,-5.7042,0;6.2834,-2.8565,0;3.0029,2.2678,0;.0011,-1.9974,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.6501,-.7285,0;5.4736,-4.449,0;.8674,-1.4979,0;-.4337,1.2545,0;.868,2.0137,0;-.4327,-.2506,0;3.4319,-3.9455,0;3.7349,-5.5489,0;4.6854,-5.8595,0;4.0549,-6.1795,0;6.5774,-3.261,0;5.9895,-2.452,0;6.6879,-2.5625,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.2486,-1.5643,0;.2509,-2.4306,0;-.432,-2.2472,0;2.6682,-1.6352,0;

Duplicates ChEBI190577

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190577.sdf

Formula	C₁₆H₁₇N₃O₃
MW	299.33
InChIKey	PMOOVYCFIZFVLO-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
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	2.52
logP	3.117
PSA	69.29
MR	83.8992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.81612
PM7_Total_Energy_ev	-3637.34395
PM7_Electronic_Energy_ev	-26145.23241
PM7_Dipole_Debye	4.80826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.93
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	324.42
PM7_COSMO_Volue_cubic_ang	347.47
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	7.93
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.025
PM7_Electronigativity_ev	4.025
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.074343790012804
OPENEYE_Name	~{N}-(4-methoxy-1-methyl-indazol-3-yl)-2,5-dimethyl-furan-3-carboxamide
SMILES	c1cc2c(c(c1)OC)c(nn2C)NC(=O)c3cc(oc3C)C
Canonical_SMILES	COc1cccc2c1c(NC(=O)c1cc(oc1C)C)nn2C
InChI	1/C16H17N3O3/c1-9-8-11(10(2)22-9)16(20)17-15-14-12(19(3)18-15)6-5-7-13(14)21-4/h5-8H,1-4H3,(H,17,18,20)/f/h17H
InChI_3D	1S/C16H17N3O3/c1-9-8-11(10(2)22-9)16(20)17-15-14-12(19(3)18-15)6-5-7-13(14)21-4/h5-8H,1-4H3,(H,17,18,20)
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,9,10,6,7,8,5,11,12,19,17,18,20,22,21/F:m/rA:39nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d4;d6;s5;s6;s9;s10;;;d11;s7s15s17;s11s12;d12;s9s10;s8s16;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:0,1.0058,0;.868,1.5137,0;;3.9319,-3.9455,0;1.736,-.0013,0;4.5216,-3.136,0;1.736,1.0058,0;.868,-.4979,0;4.5208,-4.7537,0;5.4745,-3.4444,0;2.6938,-.3126,0;3.9809,-1.4716,0;4.2102,-5.7042,0;6.2834,-2.8565,0;3.0029,2.2678,0;.0011,-1.9974,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.6501,-.7285,0;5.4736,-4.449,0;.8674,-1.4979,0;-.4337,1.2545,0;.868,2.0137,0;-.4327,-.2506,0;3.4319,-3.9455,0;3.7349,-5.5489,0;4.6854,-5.8595,0;4.0549,-6.1795,0;6.5774,-3.261,0;5.9895,-2.452,0;6.6879,-2.5625,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.2486,-1.5643,0;.2509,-2.4306,0;-.432,-2.2472,0;2.6682,-1.6352,0;
Duplicates	ChEBI190577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190577.sdf