CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13524 (11286)

Formula C₁₄H₁₈N₂O

MW 230.31

InChIKey PXWLVJLKJGVOKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.6078

PSA 26.93

MR 70.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.51673

PM7_Total_Energy_ev -2629.12271

PM7_Electronic_Energy_ev -18329.55497

PM7_Dipole_Debye 5.20404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 268.79

PM7_COSMO_Volue_cubic_ang 297.2

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.159728851963746

OPENEYE_Name 4-isopropyl-1,5-dimethyl-2-phenyl-pyrazol-3-one

SMILES c1ccc(cc1)n2c(=O)c(c(n2C)C)C(C)C

Canonical_SMILES CC(c1c(C)n(n(c1=O)c1ccccc1)C)C

InChI 1/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3

InChI_3D 1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3

AuxInfo 1/0/N:11,12,10,13,1,2,3,4,5,14,8,6,7,9,16,15,17/E:(1,2)(6,7)(8,9)/rA:35cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s7s11s12;s6s9;s8s13s15;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.8833,-1.2124,0;

Duplicates DB13524

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13524.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13524.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13524.sdf

Formula	C₁₄H₁₈N₂O
MW	230.31
InChIKey	PXWLVJLKJGVOKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.6078
PSA	26.93
MR	70.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.51673
PM7_Total_Energy_ev	-2629.12271
PM7_Electronic_Energy_ev	-18329.55497
PM7_Dipole_Debye	5.20404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	268.79
PM7_COSMO_Volue_cubic_ang	297.2
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.159728851963746
OPENEYE_Name	4-isopropyl-1,5-dimethyl-2-phenyl-pyrazol-3-one
SMILES	c1ccc(cc1)n2c(=O)c(c(n2C)C)C(C)C
Canonical_SMILES	CC(c1c(C)n(n(c1=O)c1ccccc1)C)C
InChI	1/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
InChI_3D	1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
AuxInfo	1/0/N:11,12,10,13,1,2,3,4,5,14,8,6,7,9,16,15,17/E:(1,2)(6,7)(8,9)/rA:35cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s7s11s12;s6s9;s8s13s15;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.8833,-1.2124,0;
Duplicates	DB13524
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13524.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13524.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13524.sdf