CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35053 (11455)

Formula C₇H₅ClN₂O

MW 168.58

InChIKey YGCODSQDUUUKIV-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.6446

PSA 52.05

MR 43.4234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.53462

PM7_Total_Energy_ev -1860.79351

PM7_Electronic_Energy_ev -8814.63429

PM7_Dipole_Debye 4.8846

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 177.83

PM7_COSMO_Volue_cubic_ang 173.62

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.769337606837607

OPENEYE_Name 5-chloro-1,3-benzoxazol-2-amine

SMILES c1cc(cc2c1oc(n2)N)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(o2)N

InChI 1/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)/f/h9H2

InChI_3D 1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,7,11,9,8,10/F:m/rA:16nCCCCCCCNNOClHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s5s7;s6;s1;s2;s3;s9;s9;/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;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates ChEBI35053

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35053.sdf

Formula	C₇H₅ClN₂O
MW	168.58
InChIKey	YGCODSQDUUUKIV-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.6446
PSA	52.05
MR	43.4234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.53462
PM7_Total_Energy_ev	-1860.79351
PM7_Electronic_Energy_ev	-8814.63429
PM7_Dipole_Debye	4.8846
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	177.83
PM7_COSMO_Volue_cubic_ang	173.62
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.769337606837607
OPENEYE_Name	5-chloro-1,3-benzoxazol-2-amine
SMILES	c1cc(cc2c1oc(n2)N)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(o2)N
InChI	1/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)/f/h9H2
InChI_3D	1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,7,11,9,8,10/F:m/rA:16nCCCCCCCNNOClHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s5s7;s6;s1;s2;s3;s9;s9;/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;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	ChEBI35053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35053.sdf