CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07708 (7182)

Formula C₁₃H₉ClN₂O₂

MW 260.68

InChIKey ZNHQDSBJVFFIAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.0901

PSA 58.28

MR 70.126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.35608

PM7_Total_Energy_ev -2945.99636

PM7_Electronic_Energy_ev -17839.26943

PM7_Dipole_Debye 1.25623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 259.88

PM7_COSMO_Volue_cubic_ang 277.8

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 3.28991202234791

OPENEYE_Name 3-chloro-2-(4-hydroxyphenyl)indazol-5-ol

SMILES c1cc(cc2c1nn(c2Cl)c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)n1nc2c(c1Cl)cc(cc2)O

InChI 1/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H

InChI_3D 1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H

AuxInfo 1/0/N:2,3,5,6,4,1,7,10,11,12,8,9,13,18,14,15,16,17/E:(1,2)(3,4)/rA:27nCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1s8;s2d3;s5d6;s4d7;d8;d9;s10s13s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:.868,1.5137,0;4.7832,1.3698,0;4.7834,-.3652,0;0,1.0058,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;6.2962,.5024,0;;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.2962,.5024,0;-.8653,-.5012,0;3.0028,-1.2637,0;.868,2.0137,0;4.5326,1.8024,0;4.5327,-.7979,0;-.4337,1.2545,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;7.5462,.9355,0;-.8646,-1.0012,0;

Duplicates DB07708

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07708.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07708.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07708.sdf

Formula	C₁₃H₉ClN₂O₂
MW	260.68
InChIKey	ZNHQDSBJVFFIAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.0901
PSA	58.28
MR	70.126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.35608
PM7_Total_Energy_ev	-2945.99636
PM7_Electronic_Energy_ev	-17839.26943
PM7_Dipole_Debye	1.25623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	259.88
PM7_COSMO_Volue_cubic_ang	277.8
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	3.28991202234791
OPENEYE_Name	3-chloro-2-(4-hydroxyphenyl)indazol-5-ol
SMILES	c1cc(cc2c1nn(c2Cl)c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)n1nc2c(c1Cl)cc(cc2)O
InChI	1/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
InChI_3D	1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
AuxInfo	1/0/N:2,3,5,6,4,1,7,10,11,12,8,9,13,18,14,15,16,17/E:(1,2)(3,4)/rA:27nCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1s8;s2d3;s5d6;s4d7;d8;d9;s10s13s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:.868,1.5137,0;4.7832,1.3698,0;4.7834,-.3652,0;0,1.0058,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;6.2962,.5024,0;;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.2962,.5024,0;-.8653,-.5012,0;3.0028,-1.2637,0;.868,2.0137,0;4.5326,1.8024,0;4.5327,-.7979,0;-.4337,1.2545,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;7.5462,.9355,0;-.8646,-1.0012,0;
Duplicates	DB07708
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07708.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07708.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07708.sdf