CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07291 (6705)

Formula C₁₀H₇ClN₄

MW 218.65

InChIKey WIWSALMJHPGFDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.56078

PSA 67.63

MR 57.6934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.59271

PM7_Total_Energy_ev -2332.35639

PM7_Electronic_Energy_ev -13039.88446

PM7_Dipole_Debye 4.08544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 234.07

PM7_COSMO_Volue_cubic_ang 244.27

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 3.2909571052953406

OPENEYE_Name 5-amino-1-(4-chlorophenyl)pyrazole-4-carbonitrile

SMILES C(#N)c1cnn(c1N)c2ccc(cc2)Cl

Canonical_SMILES N#Cc1cnn(c1N)c1ccc(cc1)Cl

InChI 1/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

InChI_3D 1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

AuxInfo 1/0/N:4,5,2,3,1,6,7,9,8,10,15,11,14,12,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCCNNNNClHHHHHHH/rB:;;d2;s3;;s1s6;s2d3;s4d5;d7;t1;d6;s8s10s12;s10;s9;s2;s3;s4;s5;s6;s14;s14;/rC:-.5888,-.8082,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-.3065,.9518,0;;2.2648,1.2595,0;4.1777,1.8781,0;1.0015,0,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.7821,1.1061,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates DB07291

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07291.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07291.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07291.sdf

Formula	C₁₀H₇ClN₄
MW	218.65
InChIKey	WIWSALMJHPGFDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.56078
PSA	67.63
MR	57.6934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.59271
PM7_Total_Energy_ev	-2332.35639
PM7_Electronic_Energy_ev	-13039.88446
PM7_Dipole_Debye	4.08544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	234.07
PM7_COSMO_Volue_cubic_ang	244.27
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	3.2909571052953406
OPENEYE_Name	5-amino-1-(4-chlorophenyl)pyrazole-4-carbonitrile
SMILES	C(#N)c1cnn(c1N)c2ccc(cc2)Cl
Canonical_SMILES	N#Cc1cnn(c1N)c1ccc(cc1)Cl
InChI	1/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
InChI_3D	1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
AuxInfo	1/0/N:4,5,2,3,1,6,7,9,8,10,15,11,14,12,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCCNNNNClHHHHHHH/rB:;;d2;s3;;s1s6;s2d3;s4d5;d7;t1;d6;s8s10s12;s10;s9;s2;s3;s4;s5;s6;s14;s14;/rC:-.5888,-.8082,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-.3065,.9518,0;;2.2648,1.2595,0;4.1777,1.8781,0;1.0015,0,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.7821,1.1061,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	DB07291
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07291.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07291.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07291.sdf