CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103962_p0 (4084)

Formula C₁₃H₁₅Cl₂N₃O

MW 300.19

InChIKey ADKULNIMCFQYLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

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 3

logP 3.1977

PSA 32.51

MR 85.255

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.68487

PM7_Total_Energy_ev -3185.8194

PM7_Electronic_Energy_ev -21567.72789

PM7_Dipole_Debye 4.72419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 300.05

PM7_COSMO_Volue_cubic_ang 326.92

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 2.70064028686462

OPENEYE_Name 5,7-dichloro-6-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

SMILES c1c2c(c(c(c1Cl)C)Cl)oc(n2)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)c1nc2c(o1)c(Cl)c(c(c2)Cl)C

InChI 1/C13H15Cl2N3O/c1-8-9(14)7-10-12(11(8)15)19-13(16-10)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3

InChI_3D 1S/C13H15Cl2N3O/c1-8-9(14)7-10-12(11(8)15)19-13(16-10)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3

AuxInfo 1/0/N:12,13,10,11,8,9,1,2,5,3,6,4,7,18,19,14,16,15,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;;s8;s9;s2;;s3d7;s7s8s9;s10s11s13;s4s7;s5;s6;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;-.8675,1.5032,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.5138,0;.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;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL103962_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p0.sdf

Formula	C₁₃H₁₅Cl₂N₃O
MW	300.19
InChIKey	ADKULNIMCFQYLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
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	3
logP	3.1977
PSA	32.51
MR	85.255
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.68487
PM7_Total_Energy_ev	-3185.8194
PM7_Electronic_Energy_ev	-21567.72789
PM7_Dipole_Debye	4.72419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	300.05
PM7_COSMO_Volue_cubic_ang	326.92
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	2.70064028686462
OPENEYE_Name	5,7-dichloro-6-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1c2c(c(c(c1Cl)C)Cl)oc(n2)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)c1nc2c(o1)c(Cl)c(c(c2)Cl)C
InChI	1/C13H15Cl2N3O/c1-8-9(14)7-10-12(11(8)15)19-13(16-10)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3
InChI_3D	1S/C13H15Cl2N3O/c1-8-9(14)7-10-12(11(8)15)19-13(16-10)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3
AuxInfo	1/0/N:12,13,10,11,8,9,1,2,5,3,6,4,7,18,19,14,16,15,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;;s8;s9;s2;;s3d7;s7s8s9;s10s11s13;s4s7;s5;s6;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;-.8675,1.5032,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.5138,0;.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;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL103962_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p0.sdf