CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102318_p0 (2466)

Formula C₁₂H₁₃Cl₂N₃O

MW 286.16

InChIKey BXSDBPTYHNIXDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

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 2.71

logP 2.8893

PSA 32.51

MR 80.289

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.48748

PM7_Total_Energy_ev -3035.71091

PM7_Electronic_Energy_ev -19682.55454

PM7_Dipole_Debye 5.51368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 286.89

PM7_COSMO_Volue_cubic_ang 307.97

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 2.8277910907732537

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

SMILES c1c2c(c(cc1Cl)Cl)oc(n2)N3CCN(CC3)C

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

InChI 1/C12H13Cl2N3O/c1-16-2-4-17(5-3-16)12-15-10-7-8(13)6-9(14)11(10)18-12/h6-7H,2-5H2,1H3

InChI_3D 1S/C12H13Cl2N3O/c1-16-2-4-17(5-3-16)12-15-10-7-8(13)6-9(14)11(10)18-12/h6-7H,2-5H2,1H3

AuxInfo 1/0/N:12,10,11,8,9,2,1,5,6,3,4,7,17,18,13,15,14,16/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;;s8;s9;;s3d7;s7s8s9;s10s11s12;s4s7;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/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;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;-.4337,1.2545,0;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;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL102318_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p0.sdf

Formula	C₁₂H₁₃Cl₂N₃O
MW	286.16
InChIKey	BXSDBPTYHNIXDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
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	2.71
logP	2.8893
PSA	32.51
MR	80.289
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.48748
PM7_Total_Energy_ev	-3035.71091
PM7_Electronic_Energy_ev	-19682.55454
PM7_Dipole_Debye	5.51368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	286.89
PM7_COSMO_Volue_cubic_ang	307.97
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	2.8277910907732537
OPENEYE_Name	5,7-dichloro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1c2c(c(cc1Cl)Cl)oc(n2)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)c1nc2c(o1)c(Cl)cc(c2)Cl
InChI	1/C12H13Cl2N3O/c1-16-2-4-17(5-3-16)12-15-10-7-8(13)6-9(14)11(10)18-12/h6-7H,2-5H2,1H3
InChI_3D	1S/C12H13Cl2N3O/c1-16-2-4-17(5-3-16)12-15-10-7-8(13)6-9(14)11(10)18-12/h6-7H,2-5H2,1H3
AuxInfo	1/0/N:12,10,11,8,9,2,1,5,6,3,4,7,17,18,13,15,14,16/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;;s8;s9;;s3d7;s7s8s9;s10s11s12;s4s7;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/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;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;-.4337,1.2545,0;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;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL102318_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p0.sdf