CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01435 (1610)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey VEQOALNAAJBPNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

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 1.84

logP 1.4844

PSA 26.93

MR 56.257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.70598

PM7_Total_Energy_ev -2179.11806

PM7_Electronic_Energy_ev -13036.0741

PM7_Dipole_Debye 5.94731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 220.77

PM7_COSMO_Volue_cubic_ang 232.07

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.2944994892440813

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

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

Canonical_SMILES O=c1cc(n(n1c1ccccc1)C)C

InChI 1/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

InChI_3D 1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,6,9,13,12,14/E:(4,5)(6,7)/rA:26cCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;s6s9;s8s11s12;d9;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;/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;1.5883,-.8097,0;2.2648,1.2595,0;.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;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;

Duplicates DB01435;DB01495_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01435.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01435.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01435.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	VEQOALNAAJBPNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
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	1.84
logP	1.4844
PSA	26.93
MR	56.257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.70598
PM7_Total_Energy_ev	-2179.11806
PM7_Electronic_Energy_ev	-13036.0741
PM7_Dipole_Debye	5.94731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	220.77
PM7_COSMO_Volue_cubic_ang	232.07
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.2944994892440813
OPENEYE_Name	1,5-dimethyl-2-phenyl-pyrazol-3-one
SMILES	c1ccc(cc1)n2c(=O)cc(n2C)C
Canonical_SMILES	O=c1cc(n(n1c1ccccc1)C)C
InChI	1/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI_3D	1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,6,9,13,12,14/E:(4,5)(6,7)/rA:26cCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;s6s9;s8s11s12;d9;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;/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;1.5883,-.8097,0;2.2648,1.2595,0;.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;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;
Duplicates	DB01435;DB01495_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01435.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01435.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01435.sdf