CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3655_t0 (1429)

Formula C₇H₄ClNO₂

MW 169.57

InChIKey TZFWDZFKRBELIQ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.1868

PSA 46.26

MR 41.042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.82833

PM7_Total_Energy_ev -1955.89675

PM7_Electronic_Energy_ev -8929.05643

PM7_Dipole_Debye 1.75

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 173.18

PM7_COSMO_Volue_cubic_ang 170

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -5.362

PM7_Electronigativity_ev 5.362

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 3.2790880474452555

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

SMILES c1cc(cc2c1oc(n2)O)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(o2)O

InChI 1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h10H

InChI_3D 1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,7,11,8,10,9/F:m/rA:15nCCCCCCCNOOClHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s5s7;s7;s6;s1;s2;s3;s10;/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;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.5358,.9354,0;

Duplicates ChEBI3655_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t0.sdf

Formula	C₇H₄ClNO₂
MW	169.57
InChIKey	TZFWDZFKRBELIQ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.1868
PSA	46.26
MR	41.042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.82833
PM7_Total_Energy_ev	-1955.89675
PM7_Electronic_Energy_ev	-8929.05643
PM7_Dipole_Debye	1.75
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	173.18
PM7_COSMO_Volue_cubic_ang	170
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-5.362
PM7_Electronigativity_ev	5.362
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	3.2790880474452555
OPENEYE_Name	5-chloro-1,3-benzoxazol-2-ol
SMILES	c1cc(cc2c1oc(n2)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(o2)O
InChI	1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h10H
InChI_3D	1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,7,11,8,10,9/F:m/rA:15nCCCCCCCNOOClHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s5s7;s7;s6;s1;s2;s3;s10;/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;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.5358,.9354,0;
Duplicates	ChEBI3655_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t0.sdf