CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07613_t1 (7088)

Formula C₁₂H₉N₃O

MW 211.22

InChIKey SRSSTOPJERVMRZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.7317

PSA 54.71

MR 59.5207

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.45521

PM7_Total_Energy_ev -2445.89401

PM7_Electronic_Energy_ev -14131.92038

PM7_Dipole_Debye 2.54833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 237.75

PM7_COSMO_Volue_cubic_ang 244.72

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 3.254160250490592

OPENEYE_Name 3-phenyl-5-(1~{H}-pyrazol-5-yl)isoxazole

SMILES c1ccc(cc1)c2cc(on2)c3ccn[nH]3

Canonical_SMILES c1ccc(cc1)c1noc(c1)c1ccn[nH]1

InChI 1/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)/f/h14H

InChI_3D 1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,15,13,14,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d4s5;d6;s7s9;d7s10;s10;d11;d8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:2.0761,-5.3598,0;1.21,-4.8598,0;2.945,-4.8647,0;1.2128,-3.8546,0;2.9478,-3.8595,0;;1.2753,-1.7594,0;-.3065,.9518,0;2.0817,-3.3494,0;1.0015,0,0;2.0846,-2.3494,0;1.5883,-.8097,0;1.3133,.9518,0;2.8972,-1.7639,0;.5008,1.5426,0;2.5887,-.8079,0;2.0746,-5.8598,0;.7766,-5.1092,0;3.3769,-5.1166,0;.7798,-3.6047,0;3.3822,-3.612,0;-.2944,-.4041,0;.7993,-1.9125,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates DB07613_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t1.sdf

Formula	C₁₂H₉N₃O
MW	211.22
InChIKey	SRSSTOPJERVMRZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.7317
PSA	54.71
MR	59.5207
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.45521
PM7_Total_Energy_ev	-2445.89401
PM7_Electronic_Energy_ev	-14131.92038
PM7_Dipole_Debye	2.54833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	237.75
PM7_COSMO_Volue_cubic_ang	244.72
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	3.254160250490592
OPENEYE_Name	3-phenyl-5-(1~{H}-pyrazol-5-yl)isoxazole
SMILES	c1ccc(cc1)c2cc(on2)c3ccn[nH]3
Canonical_SMILES	c1ccc(cc1)c1noc(c1)c1ccn[nH]1
InChI	1/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)/f/h14H
InChI_3D	1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,15,13,14,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d4s5;d6;s7s9;d7s10;s10;d11;d8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:2.0761,-5.3598,0;1.21,-4.8598,0;2.945,-4.8647,0;1.2128,-3.8546,0;2.9478,-3.8595,0;;1.2753,-1.7594,0;-.3065,.9518,0;2.0817,-3.3494,0;1.0015,0,0;2.0846,-2.3494,0;1.5883,-.8097,0;1.3133,.9518,0;2.8972,-1.7639,0;.5008,1.5426,0;2.5887,-.8079,0;2.0746,-5.8598,0;.7766,-5.1092,0;3.3769,-5.1166,0;.7798,-3.6047,0;3.3822,-3.612,0;-.2944,-.4041,0;.7993,-1.9125,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	DB07613_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t1.sdf