CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100399_p7 (421)

Formula C₁₃H₁₈N₃O

MW 232.3

InChIKey PJSFNDVIWZSKND-NYCGHIBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.1051

PSA 33.71

MR 76.1977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.37245

PM7_Total_Energy_ev -2685.76098

PM7_Electronic_Energy_ev -18435.19955

PM7_Dipole_Debye 18.31319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.141

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 269.69

PM7_COSMO_Volue_cubic_ang 289.64

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 11.141

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -7.7135

PM7_Electronigativity_ev 7.7135

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 8.679516010211524

OPENEYE_Name 7-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole

SMILES c1cc(c2c(c1)nc(o2)N3CC[NH+](CC3)C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1nc2c(o1)c(C)ccc2

InChI 1/C13H17N3O/c1-10-4-3-5-11-12(10)17-13(14-11)16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3/p+1/fC13H18N3O/h15H/q+1

InChI_3D 1S/C13H17N3O/c1-10-4-3-5-11-12(10)17-13(14-11)16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,1,2,3,10,11,8,9,4,5,6,7,14,16,15,17/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s4;;s5d7;s7s8s9;s10s11s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;.868,2.5138,0;7.0608,1.1468,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;6.7386,1.5292,0;7.4432,1.4689,0;7.3829,.7644,0;6.6784,.1804,0;

Duplicates CHEMBL100399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.sdf

Formula	C₁₃H₁₈N₃O
MW	232.3
InChIKey	PJSFNDVIWZSKND-NYCGHIBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.1051
PSA	33.71
MR	76.1977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.37245
PM7_Total_Energy_ev	-2685.76098
PM7_Electronic_Energy_ev	-18435.19955
PM7_Dipole_Debye	18.31319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.141
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	269.69
PM7_COSMO_Volue_cubic_ang	289.64
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	11.141
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-7.7135
PM7_Electronigativity_ev	7.7135
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	8.679516010211524
OPENEYE_Name	7-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1cc(c2c(c1)nc(o2)N3CC[NH+](CC3)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1nc2c(o1)c(C)ccc2
InChI	1/C13H17N3O/c1-10-4-3-5-11-12(10)17-13(14-11)16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3/p+1/fC13H18N3O/h15H/q+1
InChI_3D	1S/C13H17N3O/c1-10-4-3-5-11-12(10)17-13(14-11)16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,1,2,3,10,11,8,9,4,5,6,7,14,16,15,17/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s4;;s5d7;s7s8s9;s10s11s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;.868,2.5138,0;7.0608,1.1468,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;6.7386,1.5292,0;7.4432,1.4689,0;7.3829,.7644,0;6.6784,.1804,0;
Duplicates	CHEMBL100399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.sdf