CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07852 (7345)

Formula C₁₀H₇Cl₂N₃O₂

MW 272.09

InChIKey CZTNDZALWLHXBA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 2.5807

PSA 68.01

MR 63.3043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.29906

PM7_Total_Energy_ev -3004.41232

PM7_Electronic_Energy_ev -17193.70099

PM7_Dipole_Debye 3.97356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 265.15

PM7_COSMO_Volue_cubic_ang 277.31

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -5.9135

PM7_Electronigativity_ev 5.9135

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 4.046925384793426

OPENEYE_Name 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

SMILES c1c(cc(cc1Cl)Cl)n2c(nc(n2)C(=O)O)C

Canonical_SMILES Clc1cc(Cl)cc(c1)n1nc(nc1C)C(=O)O

InChI 1/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)

AuxInfo 1/1/N:10,3,1,2,8,5,6,4,7,9,16,17,11,12,13,14,15/E:(3,4)(6,7)(11,12)(16,17)/F:10,3,1,2,8,5,6,4,7,9,16,17,11,12,13,15,14/E:(3,4)(6,7)(11,12)/rA:24nCCCCCCCCCCNNNOOClClHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8;s7d8;d7;s4s8s12;d9;s9;s5;s6;s1;s2;s3;s10;s10;s10;s15;/rC:.3623,3.0452,0;-1.3728,3.0451,0;-.5054,4.5478,0;-.5022,2.5426,0;.3652,4.0452,0;-1.3788,4.0503,0;;-1.308,.9518,0;.5868,-.8097,0;-2.9726,1.4919,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.179,-1.7228,0;1.5815,-.7064,0;1.2319,4.544,0;-2.2449,4.5502,0;.7954,2.7952,0;-1.8051,2.7938,0;-.504,5.0478,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;1.8749,-1.1113,0;

Duplicates DB07852

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07852.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07852.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07852.sdf

Formula	C₁₀H₇Cl₂N₃O₂
MW	272.09
InChIKey	CZTNDZALWLHXBA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	2.5807
PSA	68.01
MR	63.3043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.29906
PM7_Total_Energy_ev	-3004.41232
PM7_Electronic_Energy_ev	-17193.70099
PM7_Dipole_Debye	3.97356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	265.15
PM7_COSMO_Volue_cubic_ang	277.31
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-5.9135
PM7_Electronigativity_ev	5.9135
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	4.046925384793426
OPENEYE_Name	1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILES	c1c(cc(cc1Cl)Cl)n2c(nc(n2)C(=O)O)C
Canonical_SMILES	Clc1cc(Cl)cc(c1)n1nc(nc1C)C(=O)O
InChI	1/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
AuxInfo	1/1/N:10,3,1,2,8,5,6,4,7,9,16,17,11,12,13,14,15/E:(3,4)(6,7)(11,12)(16,17)/F:10,3,1,2,8,5,6,4,7,9,16,17,11,12,13,15,14/E:(3,4)(6,7)(11,12)/rA:24nCCCCCCCCCCNNNOOClClHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8;s7d8;d7;s4s8s12;d9;s9;s5;s6;s1;s2;s3;s10;s10;s10;s15;/rC:.3623,3.0452,0;-1.3728,3.0451,0;-.5054,4.5478,0;-.5022,2.5426,0;.3652,4.0452,0;-1.3788,4.0503,0;;-1.308,.9518,0;.5868,-.8097,0;-2.9726,1.4919,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.179,-1.7228,0;1.5815,-.7064,0;1.2319,4.544,0;-2.2449,4.5502,0;.7954,2.7952,0;-1.8051,2.7938,0;-.504,5.0478,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;1.8749,-1.1113,0;
Duplicates	DB07852
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07852.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07852.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07852.sdf