CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103962_p7 (4085)

Formula C₁₃H₁₆Cl₂N₃O

MW 301.2

InChIKey ADKULNIMCFQYLR-KZACRADUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

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 3

logP 3.4119

PSA 33.71

MR 86.2177

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.97283

PM7_Total_Energy_ev -3192.58069

PM7_Electronic_Energy_ev -21923.95979

PM7_Dipole_Debye 24.8177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -4.403

PM7_COSMO_Area_square_ang 302.27

PM7_COSMO_Volue_cubic_ang 331.21

PM7_Electron_Affinity_ev 4.403

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -7.9045

PM7_Electronigativity_ev 7.9045

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 8.922050585463372

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

SMILES c1c2c(c(c(c1Cl)C)Cl)oc(n2)N3CC[NH+](CC3)C

Canonical_SMILES C[NH+]1CCN(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/p+1/fC13H16Cl2N3O/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHH/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;s16;/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;-.8675,1.5032,0;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;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;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;

Duplicates CHEMBL103962_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p7.sdf

Formula	C₁₃H₁₆Cl₂N₃O
MW	301.2
InChIKey	ADKULNIMCFQYLR-KZACRADUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
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	3
logP	3.4119
PSA	33.71
MR	86.2177
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.97283
PM7_Total_Energy_ev	-3192.58069
PM7_Electronic_Energy_ev	-21923.95979
PM7_Dipole_Debye	24.8177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-4.403
PM7_COSMO_Area_square_ang	302.27
PM7_COSMO_Volue_cubic_ang	331.21
PM7_Electron_Affinity_ev	4.403
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-7.9045
PM7_Electronigativity_ev	7.9045
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	8.922050585463372
OPENEYE_Name	5,7-dichloro-6-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1c2c(c(c(c1Cl)C)Cl)oc(n2)N3CC[NH+](CC3)C
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC13H16Cl2N3O/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHH/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;s16;/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;-.8675,1.5032,0;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;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;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;
Duplicates	CHEMBL103962_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103962_p7.sdf