CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103956_p0 (4078)

Formula C₁₃H₁₇N₃O

MW 231.3

InChIKey UKLYYIGLGDTEER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.8909

PSA 32.51

MR 75.235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.74644

PM7_Total_Energy_ev -2678.88551

PM7_Electronic_Energy_ev -18065.85965

PM7_Dipole_Debye 3.02954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 266.58

PM7_COSMO_Volue_cubic_ang 283.16

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.088

PM7_Electronigativity_ev 4.088

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.0355352009744214

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

SMILES c1cc(c2c(c1)oc(n2)N3CCN(CC3)C)C

Canonical_SMILES CN1CCN(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

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

AuxInfo 1/0/N:12,13,1,2,3,10,11,8,9,4,6,5,7,14,16,15,17/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/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;/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;7.296,.5025,0;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;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL103956_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p0.sdf

Formula	C₁₃H₁₇N₃O
MW	231.3
InChIKey	UKLYYIGLGDTEER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.8909
PSA	32.51
MR	75.235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.74644
PM7_Total_Energy_ev	-2678.88551
PM7_Electronic_Energy_ev	-18065.85965
PM7_Dipole_Debye	3.02954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	266.58
PM7_COSMO_Volue_cubic_ang	283.16
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.088
PM7_Electronigativity_ev	4.088
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.0355352009744214
OPENEYE_Name	4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1cc(c2c(c1)oc(n2)N3CCN(CC3)C)C
Canonical_SMILES	CN1CCN(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
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
AuxInfo	1/0/N:12,13,1,2,3,10,11,8,9,4,6,5,7,14,16,15,17/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/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;/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;7.296,.5025,0;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;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL103956_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103956_p0.sdf