CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103564_p7 (3671)

Formula C₁₃H₁₇ClN₃O

MW 266.75

InChIKey FRAOQOYOEZWXQL-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 2.58

logP 2.8402

PSA 33.71

MR 81.0487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.80149

PM7_Total_Energy_ev -2939.17313

PM7_Electronic_Energy_ev -20406.58617

PM7_Dipole_Debye 20.96662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.451

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 281.21

PM7_COSMO_Volue_cubic_ang 309.96

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 11.451

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -7.754

PM7_Electronigativity_ev 7.754

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 8.13152772518258

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

SMILES c1cc(cc2c1oc(n2)N3CCC[NH+](CC3)C)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(o2)N1CCC[N@@H+](CC1)C

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/p+1/fC13H17ClN3O/h16H/q+1

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/p+1

AuxInfo 1/1/N:13,8,2,1,10,9,12,11,3,6,4,5,7,18,14,16,15,17/F:m/rA:35cCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/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;s16;/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;8.1944,.3961,0;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;8.0827,.8834,0;8.3061,-.0913,0;8.6818,.5077,0;6.7069,-.4446,0;

Duplicates CHEMBL103564_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p7.sdf

Formula	C₁₃H₁₇ClN₃O
MW	266.75
InChIKey	FRAOQOYOEZWXQL-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	2.58
logP	2.8402
PSA	33.71
MR	81.0487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.80149
PM7_Total_Energy_ev	-2939.17313
PM7_Electronic_Energy_ev	-20406.58617
PM7_Dipole_Debye	20.96662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.451
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	281.21
PM7_COSMO_Volue_cubic_ang	309.96
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	11.451
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-7.754
PM7_Electronigativity_ev	7.754
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	8.13152772518258
OPENEYE_Name	5-chloro-2-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]-1,3-benzoxazole
SMILES	c1cc(cc2c1oc(n2)N3CCC[NH+](CC3)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(o2)N1CCC[N@@H+](CC1)C
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/p+1/fC13H17ClN3O/h16H/q+1
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/p+1
AuxInfo	1/1/N:13,8,2,1,10,9,12,11,3,6,4,5,7,18,14,16,15,17/F:m/rA:35cCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHH/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;s16;/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;8.1944,.3961,0;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;8.0827,.8834,0;8.3061,-.0913,0;8.6818,.5077,0;6.7069,-.4446,0;
Duplicates	CHEMBL103564_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103564_p7.sdf