CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182393 (97530)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey CSDOYBQIOQIYHS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.1828

PSA 56.25

MR 59.3737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.0471

PM7_Total_Energy_ev -2768.76119

PM7_Electronic_Energy_ev -16539.65946

PM7_Dipole_Debye 8.69691

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 244.16

PM7_COSMO_Volue_cubic_ang 252.23

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.527337342810279

OPENEYE_Name 2-(2,4-dimethoxyphenyl)-1~{H}-pyrazol-5-one

SMILES c1cc(cc(c1n2ccc(=O)[nH]2)OC)OC

Canonical_SMILES COc1cc(OC)ccc1n1ccc(=O)[nH]1

InChI 1/C11H12N2O3/c1-15-8-3-4-9(10(7-8)16-2)13-6-5-11(14)12-13/h3-7H,1-2H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H12N2O3/c1-15-8-3-4-9(10(7-8)16-2)13-6-5-11(14)12-13/h3-7H,1-2H3,(H,12,14)

AuxInfo 1/1/N:10,11,2,1,7,8,3,5,4,6,9,12,13,14,15,16/F:m/rA:28nCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s7;;;s9;s4s8s12;d9;s5s10;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;/rC:2.4723,2.243,0;3.4238,2.5508,0;3.9624,.9014,0;2.2648,1.2595,0;4.1699,1.8849,0;3.0088,.5837,0;;1.0015,0,0;-.3065,.9518,0;5.8652,1.5299,0;3.5466,-1.0628,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;5.12,2.1968,0;2.8024,-.3948,0;2.1007,2.5776,0;3.527,3.04,0;4.3355,.5685,0;-.2944,-.4041,0;1.2949,-.4049,0;5.5317,1.1573,0;6.1986,1.9025,0;6.2377,1.1965,0;3.8806,-.6907,0;3.2126,-1.4349,0;3.9187,-1.3968,0;.5,2.0426,0;

Duplicates ChEBI182393

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182393.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182393.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182393.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	CSDOYBQIOQIYHS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.1828
PSA	56.25
MR	59.3737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.0471
PM7_Total_Energy_ev	-2768.76119
PM7_Electronic_Energy_ev	-16539.65946
PM7_Dipole_Debye	8.69691
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	244.16
PM7_COSMO_Volue_cubic_ang	252.23
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.527337342810279
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-1~{H}-pyrazol-5-one
SMILES	c1cc(cc(c1n2ccc(=O)[nH]2)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1n1ccc(=O)[nH]1
InChI	1/C11H12N2O3/c1-15-8-3-4-9(10(7-8)16-2)13-6-5-11(14)12-13/h3-7H,1-2H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H12N2O3/c1-15-8-3-4-9(10(7-8)16-2)13-6-5-11(14)12-13/h3-7H,1-2H3,(H,12,14)
AuxInfo	1/1/N:10,11,2,1,7,8,3,5,4,6,9,12,13,14,15,16/F:m/rA:28nCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s7;;;s9;s4s8s12;d9;s5s10;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;/rC:2.4723,2.243,0;3.4238,2.5508,0;3.9624,.9014,0;2.2648,1.2595,0;4.1699,1.8849,0;3.0088,.5837,0;;1.0015,0,0;-.3065,.9518,0;5.8652,1.5299,0;3.5466,-1.0628,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;5.12,2.1968,0;2.8024,-.3948,0;2.1007,2.5776,0;3.527,3.04,0;4.3355,.5685,0;-.2944,-.4041,0;1.2949,-.4049,0;5.5317,1.1573,0;6.1986,1.9025,0;6.2377,1.1965,0;3.8806,-.6907,0;3.2126,-1.4349,0;3.9187,-1.3968,0;.5,2.0426,0;
Duplicates	ChEBI182393
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182393.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182393.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182393.sdf