CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12061_p7 (9791)

Formula C₁₂H₁₆N₃O₂

MW 234.28

InChIKey YVPUUUDAZYFFQT-DTWHMPQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.09

PSA 53.68

MR 74.0574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.56218

PM7_Total_Energy_ev -2831.66135

PM7_Electronic_Energy_ev -18974.37518

PM7_Dipole_Debye 15.21758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.657

PM7_LUMO_Energy_ev -4.088

PM7_COSMO_Area_square_ang 254.88

PM7_COSMO_Volue_cubic_ang 279.54

PM7_Electron_Affinity_ev 4.088

PM7_Ionization_Energy_ev 11.657

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -7.8725

PM7_Electronigativity_ev 7.8725

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 8.188169672347733

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

SMILES c1cc2c(c(c1)N3CC[NH+](CC3)C)oc(=O)[nH]2

Canonical_SMILES O=c1oc2c([nH]1)cccc2N1CC[NH+](CC1)C

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)/p+1/fC12H16N3O2/h13-14H/q+1

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)/p+1

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:33nCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/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;s15;/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;1.7354,3.0114,0;.0006,3.0114,0;1.7354,4.0165,0;.0006,4.0165,0;1.9955,5.8624,0;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;1.9055,2.5412,0;2.2279,3.0978,0;-.4919,3.0978,0;-.1695,2.5412,0;2.2276,3.9287,0;1.9082,4.4857,0;-.1722,4.4857,0;-.4916,3.9287,0;2.3779,5.5403,0;1.6131,6.1845,0;2.3176,6.2448,0;2.8483,-.788,0;.5459,4.9064,0;

Duplicates DB12061_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p7.sdf

Formula	C₁₂H₁₆N₃O₂
MW	234.28
InChIKey	YVPUUUDAZYFFQT-DTWHMPQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.09
PSA	53.68
MR	74.0574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.56218
PM7_Total_Energy_ev	-2831.66135
PM7_Electronic_Energy_ev	-18974.37518
PM7_Dipole_Debye	15.21758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.657
PM7_LUMO_Energy_ev	-4.088
PM7_COSMO_Area_square_ang	254.88
PM7_COSMO_Volue_cubic_ang	279.54
PM7_Electron_Affinity_ev	4.088
PM7_Ionization_Energy_ev	11.657
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-7.8725
PM7_Electronigativity_ev	7.8725
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	8.188169672347733
OPENEYE_Name	7-(4-methylpiperazin-4-ium-1-yl)-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(c(c1)N3CC[NH+](CC3)C)oc(=O)[nH]2
Canonical_SMILES	O=c1oc2c([nH]1)cccc2N1CC[NH+](CC1)C
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)/p+1/fC12H16N3O2/h13-14H/q+1
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)/p+1
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:33nCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/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;s15;/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;1.7354,3.0114,0;.0006,3.0114,0;1.7354,4.0165,0;.0006,4.0165,0;1.9955,5.8624,0;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;1.9055,2.5412,0;2.2279,3.0978,0;-.4919,3.0978,0;-.1695,2.5412,0;2.2276,3.9287,0;1.9082,4.4857,0;-.1722,4.4857,0;-.4916,3.9287,0;2.3779,5.5403,0;1.6131,6.1845,0;2.3176,6.2448,0;2.8483,-.788,0;.5459,4.9064,0;
Duplicates	DB12061_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12061_p7.sdf