CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08048 (7577)

Formula C₁₃H₁₀N₂O₃

MW 242.23

InChIKey WLDZDEMGKFWJNR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.3467

PSA 89.37

MR 67.5987

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.47067

PM7_Total_Energy_ev -2988.80259

PM7_Electronic_Energy_ev -18268.31811

PM7_Dipole_Debye 1.77767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 250.55

PM7_COSMO_Volue_cubic_ang 267.82

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.5400722235963396

OPENEYE_Name 4-(6-hydroxy-1~{H}-indazol-3-yl)benzene-1,3-diol

SMILES c1cc(cc2c1c(n[nH]2)c3ccc(cc3O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)c1n[nH]c2c1ccc(c2)O

InChI 1/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)/f/h14H

InChI_3D 1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)

AuxInfo 1/1/N:3,4,1,2,5,6,10,11,7,8,9,12,13,15,14,16,17,18/F:m/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7s8;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;/rC:.868,-.4979,0;2.3279,-2.0087,0;;2.6369,-2.9598,0;.868,1.5137,0;4.2886,-2.4285,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.6138,-3.1735,0;3.9866,-1.4698,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;3.9186,-4.1259,0;4.6579,-.7287,0;.8677,-.9979,0;1.839,-1.9039,0;-.4327,-.2506,0;2.3012,-3.3303,0;.868,2.0137,0;4.7771,-2.5353,0;2.8483,1.7923,0;-1.2998,1.252,0;4.4072,-4.232,0;4.5048,-.2527,0;

Duplicates DB08048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08048.sdf

Formula	C₁₃H₁₀N₂O₃
MW	242.23
InChIKey	WLDZDEMGKFWJNR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.3467
PSA	89.37
MR	67.5987
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.47067
PM7_Total_Energy_ev	-2988.80259
PM7_Electronic_Energy_ev	-18268.31811
PM7_Dipole_Debye	1.77767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	250.55
PM7_COSMO_Volue_cubic_ang	267.82
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.5400722235963396
OPENEYE_Name	4-(6-hydroxy-1~{H}-indazol-3-yl)benzene-1,3-diol
SMILES	c1cc(cc2c1c(n[nH]2)c3ccc(cc3O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)c1n[nH]c2c1ccc(c2)O
InChI	1/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)/f/h14H
InChI_3D	1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)
AuxInfo	1/1/N:3,4,1,2,5,6,10,11,7,8,9,12,13,15,14,16,17,18/F:m/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7s8;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;/rC:.868,-.4979,0;2.3279,-2.0087,0;;2.6369,-2.9598,0;.868,1.5137,0;4.2886,-2.4285,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.6138,-3.1735,0;3.9866,-1.4698,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;3.9186,-4.1259,0;4.6579,-.7287,0;.8677,-.9979,0;1.839,-1.9039,0;-.4327,-.2506,0;2.3012,-3.3303,0;.868,2.0137,0;4.7771,-2.5353,0;2.8483,1.7923,0;-1.2998,1.252,0;4.4072,-4.232,0;4.5048,-.2527,0;
Duplicates	DB08048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08048.sdf