CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103956_p7 (4079)

Formula C₁₃H₁₈N₃O

MW 232.3

InChIKey UKLYYIGLGDTEER-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 171.95388

PM7_Total_Energy_ev -2685.78049

PM7_Electronic_Energy_ev -18405.30282

PM7_Dipole_Debye 18.26095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev -4.272

PM7_COSMO_Area_square_ang 269.55

PM7_COSMO_Volue_cubic_ang 288.37

PM7_Electron_Affinity_ev 4.272

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 6.821

PM7_Global_Hardness_ev 3.4105

PM7_Global_Softness_ev 0.2932121389825539

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -0.852625

PM7_Electrophilicity_ev 8.652808422518692

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

SMILES c1cc(c2c(c1)oc(n2)N3CC[NH+](CC3)C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1oc2c(n1)c(C)ccc2

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

AuxInfo 1/1/N:12,13,1,2,3,10,11,8,9,4,6,5,7,14,16,15,17/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;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;;.868,1.5138,0;.868,-.4978,0;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;.8671,-2.2478,0;7.0608,1.1468,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;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;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;6.7386,1.5292,0;7.4432,1.4689,0;7.3829,.7644,0;6.6784,.1804,0;

Duplicates CHEMBL103956_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p7.sdf

Formula	C₁₃H₁₈N₃O
MW	232.3
InChIKey	UKLYYIGLGDTEER-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	171.95388
PM7_Total_Energy_ev	-2685.78049
PM7_Electronic_Energy_ev	-18405.30282
PM7_Dipole_Debye	18.26095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	-4.272
PM7_COSMO_Area_square_ang	269.55
PM7_COSMO_Volue_cubic_ang	288.37
PM7_Electron_Affinity_ev	4.272
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	6.821
PM7_Global_Hardness_ev	3.4105
PM7_Global_Softness_ev	0.2932121389825539
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-0.852625
PM7_Electrophilicity_ev	8.652808422518692
OPENEYE_Name	4-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1cc(c2c(c1)oc(n2)N3CC[NH+](CC3)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1oc2c(n1)c(C)ccc2
InChI	1/C13H17N3O/c1-10-4-3-5-11-12(10)14-13(17-11)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)14-13(17-11)16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,1,2,3,10,11,8,9,4,6,5,7,14,16,15,17/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;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;;.868,1.5138,0;.868,-.4978,0;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;.8671,-2.2478,0;7.0608,1.1468,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;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;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;6.7386,1.5292,0;7.4432,1.4689,0;7.3829,.7644,0;6.6784,.1804,0;
Duplicates	CHEMBL103956_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p7.sdf