CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194403 (2537013)

Formula C₁₄H₉ClN₂O₂

MW 272.69

InChIKey LDDWCYQUXKSZIJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.8065

PSA 55.13

MR 73.2332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.19608

PM7_Total_Energy_ev -3068.70745

PM7_Electronic_Energy_ev -18742.00763

PM7_Dipole_Debye 4.59502

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 277.56

PM7_COSMO_Volue_cubic_ang 293.54

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -5.3205

PM7_Electronigativity_ev 5.3205

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 3.72127254502432

OPENEYE_Name ~{N}-(4-chlorophenyl)-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1noc2c1cccc2

InChI 1/C14H9ClN2O2/c15-9-5-7-10(8-6-9)16-14(18)13-11-3-1-2-4-12(11)19-17-13/h1-8H,(H,16,18)/f/h16H

InChI_3D 1S/C14H9ClN2O2/c15-9-5-7-10(8-6-9)16-14(18)13-11-3-1-2-4-12(11)19-17-13/h1-8H,(H,16,18)

AuxInfo 1/1/N:1,2,3,6,7,8,4,5,12,10,9,11,13,14,19,16,15,17,18/E:(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;d13;s10s14;d14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;.868,-.4979,0;5.2686,-2.6278,0;3.6185,-3.1639,0;.868,1.5137,0;5.5792,-3.5838,0;3.9291,-4.1199,0;1.736,-.0013,0;4.2899,-2.4227,0;1.736,1.0058,0;4.911,-4.3347,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;5.22,-5.2858,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;5.6027,-2.2558,0;3.1296,-3.0592,0;.868,2.0137,0;6.0686,-3.6864,0;3.5934,-4.4905,0;4.3155,-1.1001,0;

Duplicates CHEMBL5194403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194403.sdf

Formula	C₁₄H₉ClN₂O₂
MW	272.69
InChIKey	LDDWCYQUXKSZIJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.8065
PSA	55.13
MR	73.2332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.19608
PM7_Total_Energy_ev	-3068.70745
PM7_Electronic_Energy_ev	-18742.00763
PM7_Dipole_Debye	4.59502
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	277.56
PM7_COSMO_Volue_cubic_ang	293.54
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-5.3205
PM7_Electronigativity_ev	5.3205
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	3.72127254502432
OPENEYE_Name	~{N}-(4-chlorophenyl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1noc2c1cccc2
InChI	1/C14H9ClN2O2/c15-9-5-7-10(8-6-9)16-14(18)13-11-3-1-2-4-12(11)19-17-13/h1-8H,(H,16,18)/f/h16H
InChI_3D	1S/C14H9ClN2O2/c15-9-5-7-10(8-6-9)16-14(18)13-11-3-1-2-4-12(11)19-17-13/h1-8H,(H,16,18)
AuxInfo	1/1/N:1,2,3,6,7,8,4,5,12,10,9,11,13,14,19,16,15,17,18/E:(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;d13;s10s14;d14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;.868,-.4979,0;5.2686,-2.6278,0;3.6185,-3.1639,0;.868,1.5137,0;5.5792,-3.5838,0;3.9291,-4.1199,0;1.736,-.0013,0;4.2899,-2.4227,0;1.736,1.0058,0;4.911,-4.3347,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;5.22,-5.2858,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;5.6027,-2.2558,0;3.1296,-3.0592,0;.868,2.0137,0;6.0686,-3.6864,0;3.5934,-4.4905,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5194403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194403.sdf