CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184399 (99128)

Formula C₇H₄ClNO₃

MW 185.57

InChIKey AGLXDWOTVQZHIQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.4801

PSA 66.23

MR 43.8677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.381

PM7_Total_Energy_ev -2252.23604

PM7_Electronic_Energy_ev -10562.10534

PM7_Dipole_Debye 1.37362

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 181.96

PM7_COSMO_Volue_cubic_ang 181.12

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.282975885525187

OPENEYE_Name 5-chloro-6-hydroxy-3~{H}-1,3-benzoxazol-2-one

SMILES c1c2c(cc(c1Cl)O)oc(=O)[nH]2

Canonical_SMILES O=c1[nH]c2c(o1)cc(c(c2)Cl)O

InChI 1/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)/f/h9H

InChI_3D 1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)

AuxInfo 1/1/N:1,2,6,3,5,4,7,12,8,11,9,10/F:m/rA:16nCCCCCCCNOOOClHHHH/rB:;d1;d2s3;s2;s1d5;;s3s7;d7;s4s7;s5;s6;s1;s2;s8;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.8675,1.5032,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;-1.2998,1.252,0;

Duplicates ChEBI184399

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184399.sdf

Formula	C₇H₄ClNO₃
MW	185.57
InChIKey	AGLXDWOTVQZHIQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.4801
PSA	66.23
MR	43.8677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.381
PM7_Total_Energy_ev	-2252.23604
PM7_Electronic_Energy_ev	-10562.10534
PM7_Dipole_Debye	1.37362
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	181.96
PM7_COSMO_Volue_cubic_ang	181.12
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.282975885525187
OPENEYE_Name	5-chloro-6-hydroxy-3~{H}-1,3-benzoxazol-2-one
SMILES	c1c2c(cc(c1Cl)O)oc(=O)[nH]2
Canonical_SMILES	O=c1[nH]c2c(o1)cc(c(c2)Cl)O
InChI	1/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)/f/h9H
InChI_3D	1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)
AuxInfo	1/1/N:1,2,6,3,5,4,7,12,8,11,9,10/F:m/rA:16nCCCCCCCNOOOClHHHH/rB:;d1;d2s3;s2;s1d5;;s3s7;d7;s4s7;s5;s6;s1;s2;s8;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.8675,1.5032,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;-1.2998,1.252,0;
Duplicates	ChEBI184399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184399.sdf