CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04469 (4780)

Formula C₁₅H₁₈N₂O₃

MW 274.32

InChIKey ZDSXCFSUGVAQSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.6744

PSA 53.35

MR 76.0745

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.77672

PM7_Total_Energy_ev -3342.75765

PM7_Electronic_Energy_ev -22765.66947

PM7_Dipole_Debye 2.39413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 309.11

PM7_COSMO_Volue_cubic_ang 333.01

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.5931881704230446

OPENEYE_Name ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-pyrazole-4-carboxylate

SMILES c1cc(ccc1n2c(c(c(n2)C)C(=O)OCC)C)OC

Canonical_SMILES CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)OC

InChI 1/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3

InChI_3D 1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3

AuxInfo 1/0/N:13,11,12,14,15,1,2,3,4,8,9,6,7,5,10,16,17,18,19,20/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s9;;;s13;d8;s6s9s16;d10;s7s14;s10s15;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;5.3384,3.1636,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;5.1292,2.1857,0;-.1833,-1.7223,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;4.8495,3.2682,0;5.8274,3.0589,0;5.4431,3.6525,0;-1.1763,-2.2361,0;-.368,-2.825,0;

Duplicates DB04469

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04469.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04469.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04469.sdf

Formula	C₁₅H₁₈N₂O₃
MW	274.32
InChIKey	ZDSXCFSUGVAQSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.6744
PSA	53.35
MR	76.0745
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.77672
PM7_Total_Energy_ev	-3342.75765
PM7_Electronic_Energy_ev	-22765.66947
PM7_Dipole_Debye	2.39413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	309.11
PM7_COSMO_Volue_cubic_ang	333.01
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.5931881704230446
OPENEYE_Name	ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-pyrazole-4-carboxylate
SMILES	c1cc(ccc1n2c(c(c(n2)C)C(=O)OCC)C)OC
Canonical_SMILES	CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)OC
InChI	1/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
InChI_3D	1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
AuxInfo	1/0/N:13,11,12,14,15,1,2,3,4,8,9,6,7,5,10,16,17,18,19,20/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s9;;;s13;d8;s6s9s16;d10;s7s14;s10s15;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;5.3384,3.1636,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;5.1292,2.1857,0;-.1833,-1.7223,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;4.8495,3.2682,0;5.8274,3.0589,0;5.4431,3.6525,0;-1.1763,-2.2361,0;-.368,-2.825,0;
Duplicates	DB04469
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04469.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04469.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04469.sdf