CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183382 (98193)

Formula C₁₃H₁₅N₃O₃

MW 261.28

InChIKey PZGFLYZKWKKZME-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

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 1.33

logP 1.7626

PSA 65.38

MR 70.6872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.64165

PM7_Total_Energy_ev -3241.62132

PM7_Electronic_Energy_ev -22102.39153

PM7_Dipole_Debye 6.39229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 278.62

PM7_COSMO_Volue_cubic_ang 310.53

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.862793508029379

OPENEYE_Name 2,6-dimethoxy-~{N}-(2-methylpyrazol-3-yl)benzamide

SMILES c1cc(c(c(c1)OC)C(=O)Nc2ccnn2C)OC

Canonical_SMILES COc1cccc(c1C(=O)Nc1ccnn1C)OC

InChI 1/C13H15N3O3/c1-16-11(7-8-14-16)15-13(17)12-9(18-2)5-4-6-10(12)19-3/h4-8H,1-3H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H15N3O3/c1-16-11(7-8-14-16)15-13(17)12-9(18-2)5-4-6-10(12)19-3/h4-8H,1-3H3,(H,15,17)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,7,8,9,6,10,14,16,15,17,18,19/E:(2,3)(5,6)(9,10)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4;s6;;;;d5;s9s11s14;s9s10;d10;s7s12;s8s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:2.9367,-4.1614,0;1.9414,-4.2589,0;3.3493,-3.2448,0;;-.3065,.9518,0;1.7673,-2.5325,0;1.3546,-3.4491,0;2.7667,-2.4257,0;1.0015,0,0;1.1805,-1.7228,0;2.2648,1.2595,0;-.0494,-4.4634,0;4.1722,-1.4135,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;.3598,-3.5509,0;3.1773,-1.5139,0;3.2283,-4.5675,0;1.7361,-4.7148,0;3.847,-3.1961,0;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.4068,-4.668,0;-.5056,-4.2588,0;-.254,-4.9196,0;4.2224,-1.9109,0;4.122,-.916,0;4.6697,-1.3633,0;2.0856,-.7581,0;

Duplicates ChEBI183382

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183382.sdf

Formula	C₁₃H₁₅N₃O₃
MW	261.28
InChIKey	PZGFLYZKWKKZME-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
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	1.33
logP	1.7626
PSA	65.38
MR	70.6872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.64165
PM7_Total_Energy_ev	-3241.62132
PM7_Electronic_Energy_ev	-22102.39153
PM7_Dipole_Debye	6.39229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	278.62
PM7_COSMO_Volue_cubic_ang	310.53
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.862793508029379
OPENEYE_Name	2,6-dimethoxy-~{N}-(2-methylpyrazol-3-yl)benzamide
SMILES	c1cc(c(c(c1)OC)C(=O)Nc2ccnn2C)OC
Canonical_SMILES	COc1cccc(c1C(=O)Nc1ccnn1C)OC
InChI	1/C13H15N3O3/c1-16-11(7-8-14-16)15-13(17)12-9(18-2)5-4-6-10(12)19-3/h4-8H,1-3H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H15N3O3/c1-16-11(7-8-14-16)15-13(17)12-9(18-2)5-4-6-10(12)19-3/h4-8H,1-3H3,(H,15,17)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,7,8,9,6,10,14,16,15,17,18,19/E:(2,3)(5,6)(9,10)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4;s6;;;;d5;s9s11s14;s9s10;d10;s7s12;s8s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:2.9367,-4.1614,0;1.9414,-4.2589,0;3.3493,-3.2448,0;;-.3065,.9518,0;1.7673,-2.5325,0;1.3546,-3.4491,0;2.7667,-2.4257,0;1.0015,0,0;1.1805,-1.7228,0;2.2648,1.2595,0;-.0494,-4.4634,0;4.1722,-1.4135,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;.3598,-3.5509,0;3.1773,-1.5139,0;3.2283,-4.5675,0;1.7361,-4.7148,0;3.847,-3.1961,0;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.4068,-4.668,0;-.5056,-4.2588,0;-.254,-4.9196,0;4.2224,-1.9109,0;4.122,-.916,0;4.6697,-1.3633,0;2.0856,-.7581,0;
Duplicates	ChEBI183382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183382.sdf