CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12061_p0 (9790)

Formula C₁₂H₁₅N₃O₂

MW 233.27

InChIKey YVPUUUDAZYFFQT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.8758

PSA 52.48

MR 73.0947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.57486

PM7_Total_Energy_ev -2824.63691

PM7_Electronic_Energy_ev -18570.51026

PM7_Dipole_Debye 3.40284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 254.08

PM7_COSMO_Volue_cubic_ang 274.38

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.2190755685986794

OPENEYE_Name 7-(4-methylpiperazin-1-yl)-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc2c(c(c1)N3CCN(CC3)C)oc(=O)[nH]2

Canonical_SMILES CN1CCN(CC1)c1cccc2c1oc(=O)[nH]2

InChI 1/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)/f/h13H

InChI_3D 1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)

AuxInfo 1/1/N:12,1,2,3,10,11,8,9,4,5,6,7,13,15,14,16,17/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s4s7;s5s8s9;s10s11s12;d7;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.0006,3.0114,0;1.7354,3.0114,0;.0006,4.0165,0;1.7354,4.0165,0;.868,5.524,0;2.6938,-.3125,0;.868,2.5138,0;.868,4.524,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;.368,5.524,0;1.368,5.524,0;.868,6.024,0;2.8483,-.788,0;

Duplicates DB12061_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p0.sdf

Formula	C₁₂H₁₅N₃O₂
MW	233.27
InChIKey	YVPUUUDAZYFFQT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.8758
PSA	52.48
MR	73.0947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.57486
PM7_Total_Energy_ev	-2824.63691
PM7_Electronic_Energy_ev	-18570.51026
PM7_Dipole_Debye	3.40284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	254.08
PM7_COSMO_Volue_cubic_ang	274.38
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.2190755685986794
OPENEYE_Name	7-(4-methylpiperazin-1-yl)-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(c(c1)N3CCN(CC3)C)oc(=O)[nH]2
Canonical_SMILES	CN1CCN(CC1)c1cccc2c1oc(=O)[nH]2
InChI	1/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)/f/h13H
InChI_3D	1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)
AuxInfo	1/1/N:12,1,2,3,10,11,8,9,4,5,6,7,13,15,14,16,17/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s4s7;s5s8s9;s10s11s12;d7;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.0006,3.0114,0;1.7354,3.0114,0;.0006,4.0165,0;1.7354,4.0165,0;.868,5.524,0;2.6938,-.3125,0;.868,2.5138,0;.868,4.524,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-.1695,2.5412,0;-.4919,3.0978,0;2.2279,3.0978,0;1.9055,2.5412,0;-.4916,3.9287,0;-.1722,4.4857,0;1.9082,4.4857,0;2.2276,3.9287,0;.368,5.524,0;1.368,5.524,0;.868,6.024,0;2.8483,-.788,0;
Duplicates	DB12061_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p0.sdf