CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12243_t0 (9994)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey QELUYTUMUWHWMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 1.2998

PSA 32.67

MR 58.295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.68869

PM7_Total_Energy_ev -2029.93097

PM7_Electronic_Energy_ev -11259.68658

PM7_Dipole_Debye 3.22961

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 206.87

PM7_COSMO_Volue_cubic_ang 209.81

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.2565426590726037

OPENEYE_Name 5-methyl-2-phenyl-4~{H}-pyrazol-3-one

SMILES c1ccc(cc1)N2C(=O)CC(=N2)C

Canonical_SMILES O=C1CC(=NN1c1ccccc1)C

InChI 1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChI_3D 1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,9,7,6,8,11,12,13/E:(3,4)(5,6)/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s7;d7;s6s8s11;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s10;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.0518,-.4973,0;-.4893,-.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;

Duplicates DB12243_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t0.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	QELUYTUMUWHWMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	1.2998
PSA	32.67
MR	58.295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.68869
PM7_Total_Energy_ev	-2029.93097
PM7_Electronic_Energy_ev	-11259.68658
PM7_Dipole_Debye	3.22961
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	206.87
PM7_COSMO_Volue_cubic_ang	209.81
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.2565426590726037
OPENEYE_Name	5-methyl-2-phenyl-4~{H}-pyrazol-3-one
SMILES	c1ccc(cc1)N2C(=O)CC(=N2)C
Canonical_SMILES	O=C1CC(=NN1c1ccccc1)C
InChI	1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI_3D	1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,9,7,6,8,11,12,13/E:(3,4)(5,6)/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s7;d7;s6s8s11;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s10;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.0518,-.4973,0;-.4893,-.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;
Duplicates	DB12243_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t0.sdf