CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01247 (1470)

Formula C₁₂H₁₃N₃O₂

MW 231.25

InChIKey XKFPYPQQHFEXRZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.1994

PSA 67.16

MR 61.7539

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.22146

PM7_Total_Energy_ev -2795.64829

PM7_Electronic_Energy_ev -16640.74865

PM7_Dipole_Debye 3.6819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 269.99

PM7_COSMO_Volue_cubic_ang 277.83

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.8199002852388877

OPENEYE_Name ~{N}'-benzyl-5-methyl-isoxazole-3-carbohydrazide

SMILES c1ccc(cc1)CNNC(=O)c2cc(on2)C

Canonical_SMILES Cc1onc(c1)C(=O)NNCc1ccccc1

InChI 1/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,9,7,8,10,15,14,13,16,17/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;s9;s7;d8;s10;s12s14;d10;s9s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s14;s15;/rC:7.1587,-1.1017,0;6.7535,-2.016,0;6.5742,-.2903,0;5.7537,-2.1199,0;5.5744,-.3941,0;;5.1591,-1.3095,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.1644,-1.4128,0;1.3133,.9518,0;2.583,-.7064,0;3.1698,-1.5161,0;1.1805,-1.7228,0;.5008,1.5426,0;7.656,-1.0501,0;7.0475,-2.4204,0;6.7788,.1659,0;5.5511,-2.577,0;5.2822,.0116,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;4.2161,-1.9101,0;4.1127,-.9155,0;2.7869,-.2499,0;2.9658,-1.9726,0;

Duplicates DB01247

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01247.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01247.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01247.sdf

Formula	C₁₂H₁₃N₃O₂
MW	231.25
InChIKey	XKFPYPQQHFEXRZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.1994
PSA	67.16
MR	61.7539
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.22146
PM7_Total_Energy_ev	-2795.64829
PM7_Electronic_Energy_ev	-16640.74865
PM7_Dipole_Debye	3.6819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	269.99
PM7_COSMO_Volue_cubic_ang	277.83
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.8199002852388877
OPENEYE_Name	~{N}'-benzyl-5-methyl-isoxazole-3-carbohydrazide
SMILES	c1ccc(cc1)CNNC(=O)c2cc(on2)C
Canonical_SMILES	Cc1onc(c1)C(=O)NNCc1ccccc1
InChI	1/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,9,7,8,10,15,14,13,16,17/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;s9;s7;d8;s10;s12s14;d10;s9s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s14;s15;/rC:7.1587,-1.1017,0;6.7535,-2.016,0;6.5742,-.2903,0;5.7537,-2.1199,0;5.5744,-.3941,0;;5.1591,-1.3095,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.1644,-1.4128,0;1.3133,.9518,0;2.583,-.7064,0;3.1698,-1.5161,0;1.1805,-1.7228,0;.5008,1.5426,0;7.656,-1.0501,0;7.0475,-2.4204,0;6.7788,.1659,0;5.5511,-2.577,0;5.2822,.0116,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;4.2161,-1.9101,0;4.1127,-.9155,0;2.7869,-.2499,0;2.9658,-1.9726,0;
Duplicates	DB01247
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01247.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01247.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01247.sdf