CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103427_p7 (3535)

Formula C₁₃H₁₇ClN₃O

MW 266.75

InChIKey IFSXUSKJSDHTSE-NLOASISKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

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 2.39

logP 2.7585

PSA 33.71

MR 81.2077

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.3819

PM7_Total_Energy_ev -2939.21916

PM7_Electronic_Energy_ev -19939.38072

PM7_Dipole_Debye 23.92368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.227

PM7_LUMO_Energy_ev -4.358

PM7_COSMO_Area_square_ang 287.1

PM7_COSMO_Volue_cubic_ang 310

PM7_Electron_Affinity_ev 4.358

PM7_Ionization_Energy_ev 11.227

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev -7.7925

PM7_Electronigativity_ev 7.7925

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 8.840159593827341

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

SMILES c1c(c(cc2c1oc(n2)N3CC[NH+](CC3)C)Cl)C

Canonical_SMILES C[NH+]1CCN(CC1)c1oc2c(n1)cc(c(c2)C)Cl

InChI 1/C13H16ClN3O/c1-9-7-12-11(8-10(9)14)15-13(18-12)17-5-3-16(2)4-6-17/h7-8H,3-6H2,1-2H3/p+1/fC13H17ClN3O/h16H/q+1

InChI_3D 1S/C13H16ClN3O/c1-9-7-12-11(8-10(9)14)15-13(18-12)17-5-3-16(2)4-6-17/h7-8H,3-6H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,10,11,8,9,1,2,3,6,4,5,7,18,14,16,15,17/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;;s8;s9;s3;;s4d7;s7s8s9;s10s11s13;s5s7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.868,1.5138,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;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;.868,2.0138,0;.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;-1.1162,1.0695,0;-1.3012,1.752,0;-.6188,1.937,0;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;

Duplicates CHEMBL103427_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p7.sdf

Formula	C₁₃H₁₇ClN₃O
MW	266.75
InChIKey	IFSXUSKJSDHTSE-NLOASISKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
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	2.39
logP	2.7585
PSA	33.71
MR	81.2077
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.3819
PM7_Total_Energy_ev	-2939.21916
PM7_Electronic_Energy_ev	-19939.38072
PM7_Dipole_Debye	23.92368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.227
PM7_LUMO_Energy_ev	-4.358
PM7_COSMO_Area_square_ang	287.1
PM7_COSMO_Volue_cubic_ang	310
PM7_Electron_Affinity_ev	4.358
PM7_Ionization_Energy_ev	11.227
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	-7.7925
PM7_Electronigativity_ev	7.7925
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	8.840159593827341
OPENEYE_Name	5-chloro-6-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1c(c(cc2c1oc(n2)N3CC[NH+](CC3)C)Cl)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1oc2c(n1)cc(c(c2)C)Cl
InChI	1/C13H16ClN3O/c1-9-7-12-11(8-10(9)14)15-13(18-12)17-5-3-16(2)4-6-17/h7-8H,3-6H2,1-2H3/p+1/fC13H17ClN3O/h16H/q+1
InChI_3D	1S/C13H16ClN3O/c1-9-7-12-11(8-10(9)14)15-13(18-12)17-5-3-16(2)4-6-17/h7-8H,3-6H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,10,11,8,9,1,2,3,6,4,5,7,18,14,16,15,17/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;;s8;s9;s3;;s4d7;s7s8s9;s10s11s13;s5s7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.868,1.5138,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;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;.868,2.0138,0;.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;-1.1162,1.0695,0;-1.3012,1.752,0;-.6188,1.937,0;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;
Duplicates	CHEMBL103427_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p7.sdf