CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103564_p0 (3670)

Formula C₁₃H₁₆ClN₃O

MW 265.74

InChIKey FRAOQOYOEZWXQL-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 2.58

logP 2.626

PSA 32.51

MR 80.086

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.04779

PM7_Total_Energy_ev -2932.18281

PM7_Electronic_Energy_ev -19894.82233

PM7_Dipole_Debye 5.44975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 280.93

PM7_COSMO_Volue_cubic_ang 306.75

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.4475275373964642

OPENEYE_Name 5-chloro-2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole

SMILES c1cc(cc2c1oc(n2)N3CCCN(CC3)C)Cl

Canonical_SMILES CN1CCCN(CC1)c1oc2c(n1)cc(cc2)Cl

InChI 1/C13H16ClN3O/c1-16-5-2-6-17(8-7-16)13-15-11-9-10(14)3-4-12(11)18-13/h3-4,9H,2,5-8H2,1H3

InChI_3D 1S/C13H16ClN3O/c1-16-5-2-6-17(8-7-16)13-15-11-9-10(14)3-4-12(11)18-13/h3-4,9H,2,5-8H2,1H3

AuxInfo 1/0/N:13,8,2,1,10,9,12,11,3,6,4,5,7,18,14,16,15,17/rA:34cCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8;;s11;;s4d7;s7s9s11;s10s12s13;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;5.7019,1.6289,0;4.7208,1.4028,0;6.4899,1.0082,0;4.7239,-.4043,0;5.7054,-.6259,0;7.3904,-.427,0;2.6938,-.3125,0;4.2858,.5024,0;6.4886,.0052,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.4834,2.0787,0;6.0913,1.9425,0;4.2333,1.5141,0;4.7202,1.9028,0;6.7052,1.4595,0;6.9775,.8975,0;4.7248,-.9043,0;4.2366,-.5163,0;6.0977,-.9361,0;5.49,-1.0771,0;7.6065,.0239,0;7.1743,-.8779,0;7.8413,-.643,0;

Duplicates CHEMBL103564_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p0.sdf

Formula	C₁₃H₁₆ClN₃O
MW	265.74
InChIKey	FRAOQOYOEZWXQL-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	2.58
logP	2.626
PSA	32.51
MR	80.086
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.04779
PM7_Total_Energy_ev	-2932.18281
PM7_Electronic_Energy_ev	-19894.82233
PM7_Dipole_Debye	5.44975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	280.93
PM7_COSMO_Volue_cubic_ang	306.75
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.4475275373964642
OPENEYE_Name	5-chloro-2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILES	c1cc(cc2c1oc(n2)N3CCCN(CC3)C)Cl
Canonical_SMILES	CN1CCCN(CC1)c1oc2c(n1)cc(cc2)Cl
InChI	1/C13H16ClN3O/c1-16-5-2-6-17(8-7-16)13-15-11-9-10(14)3-4-12(11)18-13/h3-4,9H,2,5-8H2,1H3
InChI_3D	1S/C13H16ClN3O/c1-16-5-2-6-17(8-7-16)13-15-11-9-10(14)3-4-12(11)18-13/h3-4,9H,2,5-8H2,1H3
AuxInfo	1/0/N:13,8,2,1,10,9,12,11,3,6,4,5,7,18,14,16,15,17/rA:34cCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8;;s11;;s4d7;s7s9s11;s10s12s13;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;5.7019,1.6289,0;4.7208,1.4028,0;6.4899,1.0082,0;4.7239,-.4043,0;5.7054,-.6259,0;7.3904,-.427,0;2.6938,-.3125,0;4.2858,.5024,0;6.4886,.0052,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.4834,2.0787,0;6.0913,1.9425,0;4.2333,1.5141,0;4.7202,1.9028,0;6.7052,1.4595,0;6.9775,.8975,0;4.7248,-.9043,0;4.2366,-.5163,0;6.0977,-.9361,0;5.49,-1.0771,0;7.6065,.0239,0;7.1743,-.8779,0;7.8413,-.643,0;
Duplicates	CHEMBL103564_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p0.sdf