CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102318_p7 (2467)

Formula C₁₂H₁₄Cl₂N₃O

MW 287.17

InChIKey BXSDBPTYHNIXDV-QWENURFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

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 2.71

logP 3.1035

PSA 33.71

MR 81.2517

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.94594

PM7_Total_Energy_ev -3042.42153

PM7_Electronic_Energy_ev -20030.00061

PM7_Dipole_Debye 24.87361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.703

PM7_LUMO_Energy_ev -4.459

PM7_COSMO_Area_square_ang 289.43

PM7_COSMO_Volue_cubic_ang 312.37

PM7_Electron_Affinity_ev 4.459

PM7_Ionization_Energy_ev 11.703

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -8.081

PM7_Electronigativity_ev 8.081

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 9.01471024295969

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

SMILES c1c2c(c(cc1Cl)Cl)oc(n2)N3CC[NH+](CC3)C

Canonical_SMILES C[NH+]1CCN(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/p+1/fC12H14Cl2N3O/h16H/q+1

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/p+1

AuxInfo 1/1/N:12,10,11,8,9,2,1,5,6,3,4,7,17,18,13,15,14,16/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHH/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;s15;/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;4.7835,-.365,0;4.7833,1.3698,0;5.7886,-.365,0;5.7884,1.3698,0;7.6345,-.6249,0;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;4.3133,-.5352,0;4.8698,-.8575,0;4.8697,1.8623,0;4.3132,1.5399,0;5.7008,-.8572,0;6.2577,-.5377,0;6.2576,1.5427,0;5.7006,1.8621,0;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;

Duplicates CHEMBL102318_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p7.sdf

Formula	C₁₂H₁₄Cl₂N₃O
MW	287.17
InChIKey	BXSDBPTYHNIXDV-QWENURFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
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	2.71
logP	3.1035
PSA	33.71
MR	81.2517
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.94594
PM7_Total_Energy_ev	-3042.42153
PM7_Electronic_Energy_ev	-20030.00061
PM7_Dipole_Debye	24.87361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.703
PM7_LUMO_Energy_ev	-4.459
PM7_COSMO_Area_square_ang	289.43
PM7_COSMO_Volue_cubic_ang	312.37
PM7_Electron_Affinity_ev	4.459
PM7_Ionization_Energy_ev	11.703
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-8.081
PM7_Electronigativity_ev	8.081
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	9.01471024295969
OPENEYE_Name	5,7-dichloro-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1c2c(c(cc1Cl)Cl)oc(n2)N3CC[NH+](CC3)C
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC12H14Cl2N3O/h16H/q+1
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/p+1
AuxInfo	1/1/N:12,10,11,8,9,2,1,5,6,3,4,7,17,18,13,15,14,16/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHH/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;s15;/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;4.7835,-.365,0;4.7833,1.3698,0;5.7886,-.365,0;5.7884,1.3698,0;7.6345,-.6249,0;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;4.3133,-.5352,0;4.8698,-.8575,0;4.8697,1.8623,0;4.3132,1.5399,0;5.7008,-.8572,0;6.2577,-.5377,0;6.2576,1.5427,0;5.7006,1.8621,0;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;
Duplicates	CHEMBL102318_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102318_p7.sdf