CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06937 (6266)

Formula C₁₃H₉NO₄

MW 243.22

InChIKey NBTXJDAHLMMIGY-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.6116

PSA 86.72

MR 65.514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.18422

PM7_Total_Energy_ev -3083.53805

PM7_Electronic_Energy_ev -18390.8764

PM7_Dipole_Debye 4.51432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 247.55

PM7_COSMO_Volue_cubic_ang 263.61

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.9242259786476867

OPENEYE_Name 4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

SMILES c1cc(cc2c1c(no2)c3ccc(cc3O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)c1noc2c1ccc(c2)O

InChI 1/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H

InChI_3D 1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H

AuxInfo 1/0/N:4,3,2,1,6,5,11,10,8,7,12,9,13,14,17,16,18,15/rA:27nCCCCCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7s8;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;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;-1.2998,1.252,0;4.4072,-4.232,0;4.5048,-.2527,0;

Duplicates DB06937

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06937.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06937.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06937.sdf

Formula	C₁₃H₉NO₄
MW	243.22
InChIKey	NBTXJDAHLMMIGY-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.6116
PSA	86.72
MR	65.514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.18422
PM7_Total_Energy_ev	-3083.53805
PM7_Electronic_Energy_ev	-18390.8764
PM7_Dipole_Debye	4.51432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	247.55
PM7_COSMO_Volue_cubic_ang	263.61
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.9242259786476867
OPENEYE_Name	4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
SMILES	c1cc(cc2c1c(no2)c3ccc(cc3O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)c1noc2c1ccc(c2)O
InChI	1/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
InChI_3D	1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
AuxInfo	1/0/N:4,3,2,1,6,5,11,10,8,7,12,9,13,14,17,16,18,15/rA:27nCCCCCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7s8;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;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;-1.2998,1.252,0;4.4072,-4.232,0;4.5048,-.2527,0;
Duplicates	DB06937
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06937.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06937.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06937.sdf