CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103427_p0 (3534)

Formula C₁₃H₁₆ClN₃O

MW 265.74

InChIKey IFSXUSKJSDHTSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

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 2.39

logP 2.5443

PSA 32.51

MR 80.245

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.06125

PM7_Total_Energy_ev -2932.41564

PM7_Electronic_Energy_ev -19594.95547

PM7_Dipole_Debye 5.47645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 284.72

PM7_COSMO_Volue_cubic_ang 305.72

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.396331220482227

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

SMILES c1c(c(cc2c1oc(n2)N3CCN(CC3)C)Cl)C

Canonical_SMILES CN1CCN(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

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

AuxInfo 1/0/N:12,13,10,11,8,9,1,2,3,6,4,5,7,18,14,16,15,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/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;/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;4.7833,1.3698,0;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;.868,2.0138,0;.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;-1.1162,1.0695,0;-1.3012,1.752,0;-.6188,1.937,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL103427_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p0.sdf

Formula	C₁₃H₁₆ClN₃O
MW	265.74
InChIKey	IFSXUSKJSDHTSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
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	2.39
logP	2.5443
PSA	32.51
MR	80.245
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.06125
PM7_Total_Energy_ev	-2932.41564
PM7_Electronic_Energy_ev	-19594.95547
PM7_Dipole_Debye	5.47645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	284.72
PM7_COSMO_Volue_cubic_ang	305.72
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.396331220482227
OPENEYE_Name	5-chloro-6-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1c(c(cc2c1oc(n2)N3CCN(CC3)C)Cl)C
Canonical_SMILES	CN1CCN(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
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
AuxInfo	1/0/N:12,13,10,11,8,9,1,2,3,6,4,5,7,18,14,16,15,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/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;/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;4.7833,1.3698,0;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;.868,2.0138,0;.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;-1.1162,1.0695,0;-1.3012,1.752,0;-.6188,1.937,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL103427_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103427_p0.sdf