CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07051_p7 (6402)

Formula C₁₄H₁₆N₂O₂

MW 244.29

InChIKey BUIZDUYEIRRDAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.6658

PSA 44.12

MR 69.5825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.36709

PM7_Total_Energy_ev -2897.85689

PM7_Electronic_Energy_ev -19189.2167

PM7_Dipole_Debye 1.20312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 279.84

PM7_COSMO_Volue_cubic_ang 299.58

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.806001202064032

OPENEYE_Name ethyl 3,5-dimethyl-1-phenyl-pyrazole-4-carboxylate

SMILES c1ccc(cc1)n2c(c(c(n2)C)C(=O)OCC)C

Canonical_SMILES CCOC(=O)c1c(C)nn(c1C)c1ccccc1

InChI 1/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

InChI_3D 1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

AuxInfo 1/0/N:13,12,11,14,1,2,3,4,5,9,8,7,6,10,16,15,17,18/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s6;s8;s9;;s13;s7s8;d9s15;d10;s10s14;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.7609,-2.3189,0;-2.1721,-1.5107,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.165,-2.0245,0;-2.3568,-2.6133,0;-3.0553,-2.723,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;

Duplicates DB07051_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p7.sdf

Formula	C₁₄H₁₆N₂O₂
MW	244.29
InChIKey	BUIZDUYEIRRDAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.6658
PSA	44.12
MR	69.5825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.36709
PM7_Total_Energy_ev	-2897.85689
PM7_Electronic_Energy_ev	-19189.2167
PM7_Dipole_Debye	1.20312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	279.84
PM7_COSMO_Volue_cubic_ang	299.58
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.806001202064032
OPENEYE_Name	ethyl 3,5-dimethyl-1-phenyl-pyrazole-4-carboxylate
SMILES	c1ccc(cc1)n2c(c(c(n2)C)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1c(C)nn(c1C)c1ccccc1
InChI	1/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChI_3D	1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
AuxInfo	1/0/N:13,12,11,14,1,2,3,4,5,9,8,7,6,10,16,15,17,18/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s6;s8;s9;;s13;s7s8;d9s15;d10;s10s14;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.7609,-2.3189,0;-2.1721,-1.5107,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.165,-2.0245,0;-2.3568,-2.6133,0;-3.0553,-2.723,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;
Duplicates	DB07051_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p7.sdf