CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04271 (4583)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey BCKARVLFIJPHQU-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.2032

PSA 54.98

MR 44.6062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.20914

PM7_Total_Energy_ev -2107.53994

PM7_Electronic_Energy_ev -11429.15316

PM7_Dipole_Debye 0.90839

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 205.01

PM7_COSMO_Volue_cubic_ang 209.18

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.988

PM7_Global_Hardness_ev 4.994

PM7_Global_Softness_ev 0.2002402883460152

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.2485

PM7_Electrophilicity_ev 2.392124949939928

OPENEYE_Name ethyl 3,5-dimethyl-1~{H}-pyrazole-4-carboxylate

SMILES c1(c(n[nH]c1C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(C)n[nH]c1C

InChI 1/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)

AuxInfo 1/1/N:7,5,6,8,2,3,1,4,9,10,11,12/E:(2,3)(5,6)(9,10)/F:7,6,5,8,3,2,1,4,10,9,11,12/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;s1;s2;s3;;s7;d2;s3s9;d4;s4s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-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;-1.1763,-2.2361,0;-.368,-2.825,0;1.789,1.1056,0;

Duplicates DB04271

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04271.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04271.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04271.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	BCKARVLFIJPHQU-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.2032
PSA	54.98
MR	44.6062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.20914
PM7_Total_Energy_ev	-2107.53994
PM7_Electronic_Energy_ev	-11429.15316
PM7_Dipole_Debye	0.90839
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	205.01
PM7_COSMO_Volue_cubic_ang	209.18
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.988
PM7_Global_Hardness_ev	4.994
PM7_Global_Softness_ev	0.2002402883460152
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.2485
PM7_Electrophilicity_ev	2.392124949939928
OPENEYE_Name	ethyl 3,5-dimethyl-1~{H}-pyrazole-4-carboxylate
SMILES	c1(c(n[nH]c1C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(C)n[nH]c1C
InChI	1/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
AuxInfo	1/1/N:7,5,6,8,2,3,1,4,9,10,11,12/E:(2,3)(5,6)(9,10)/F:7,6,5,8,3,2,1,4,10,9,11,12/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;s1;s2;s3;;s7;d2;s3s9;d4;s4s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-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;-1.1763,-2.2361,0;-.368,-2.825,0;1.789,1.1056,0;
Duplicates	DB04271
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04271.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04271.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04271.sdf