CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07613_t0 (7087)

Formula C₁₂H₉N₃O

MW 211.22

InChIKey SRSSTOPJERVMRZ-NDKGDYFDNA-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 102.06838

PM7_Total_Energy_ev -2445.82594

PM7_Electronic_Energy_ev -14087.37293

PM7_Dipole_Debye 4.26606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 237.95

PM7_COSMO_Volue_cubic_ang 244.8

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 2.826924320207605

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

SMILES c1ccc(cc1)c2cc(on2)c3cc[nH]n3

Canonical_SMILES c1ccc(cc1)c1noc(c1)c1n[nH]cc1

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/h13H

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;;;d6;d4s5;s6;s7s9;d7s10;d10;d11;s8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-4.3322,4.6498,0;-3.3378,4.756,0;-4.7427,3.7379,0;-2.748,3.9421,0;-4.1529,2.924,0;;-1.5642,2.2122,0;1.0015,0,0;-3.1525,3.022,0;-.3065,.9518,0;-2.5657,2.2122,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.8775,1.2604,0;1.3133,.9518,0;-2.065,.6696,0;-4.6256,5.0547,0;-3.1346,5.2129,0;-5.2401,3.687,0;-2.2508,3.9952,0;-4.3581,2.4681,0;-.2944,-.4041,0;-1.2698,2.6163,0;1.2949,-.4049,0;1.789,1.1056,0;

Duplicates DB07613_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t0.sdf

Formula	C₁₂H₉N₃O
MW	211.22
InChIKey	SRSSTOPJERVMRZ-NDKGDYFDNA-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	102.06838
PM7_Total_Energy_ev	-2445.82594
PM7_Electronic_Energy_ev	-14087.37293
PM7_Dipole_Debye	4.26606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	237.95
PM7_COSMO_Volue_cubic_ang	244.8
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	2.826924320207605
OPENEYE_Name	3-phenyl-5-(1~{H}-pyrazol-3-yl)isoxazole
SMILES	c1ccc(cc1)c2cc(on2)c3cc[nH]n3
Canonical_SMILES	c1ccc(cc1)c1noc(c1)c1n[nH]cc1
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/h13H
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;;;d6;d4s5;s6;s7s9;d7s10;d10;d11;s8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-4.3322,4.6498,0;-3.3378,4.756,0;-4.7427,3.7379,0;-2.748,3.9421,0;-4.1529,2.924,0;;-1.5642,2.2122,0;1.0015,0,0;-3.1525,3.022,0;-.3065,.9518,0;-2.5657,2.2122,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.8775,1.2604,0;1.3133,.9518,0;-2.065,.6696,0;-4.6256,5.0547,0;-3.1346,5.2129,0;-5.2401,3.687,0;-2.2508,3.9952,0;-4.3581,2.4681,0;-.2944,-.4041,0;-1.2698,2.6163,0;1.2949,-.4049,0;1.789,1.1056,0;
Duplicates	DB07613_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07613_t0.sdf