CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38811 (12488)

Formula C₈H₆ClNO₃

MW 199.59

InChIKey PYDBIEBVVJRJRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

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 1.54

logP 1.1977

PSA 55.37

MR 47.9078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.74032

PM7_Total_Energy_ev -2401.89309

PM7_Electronic_Energy_ev -12198.53282

PM7_Dipole_Debye 4.28037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 199.24

PM7_COSMO_Volue_cubic_ang 202.96

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.9877983889796873

OPENEYE_Name 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one

SMILES c1cc(cc2c1n(c(=O)o2)CO)Cl

Canonical_SMILES OCn1c(=O)oc2c1ccc(c2)Cl

InChI 1/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2

InChI_3D 1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2

AuxInfo 1/0/N:2,1,3,8,6,4,5,7,13,9,12,10,11/rA:19nCCCCCCCCNOOOClHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4s7s8;d7;s5s7;s8;s6;s1;s2;s3;s8;s8;s12;/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;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;

Duplicates ChEBI38811

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38811.sdf

Formula	C₈H₆ClNO₃
MW	199.59
InChIKey	PYDBIEBVVJRJRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
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	1.54
logP	1.1977
PSA	55.37
MR	47.9078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.74032
PM7_Total_Energy_ev	-2401.89309
PM7_Electronic_Energy_ev	-12198.53282
PM7_Dipole_Debye	4.28037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	199.24
PM7_COSMO_Volue_cubic_ang	202.96
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.9877983889796873
OPENEYE_Name	6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one
SMILES	c1cc(cc2c1n(c(=O)o2)CO)Cl
Canonical_SMILES	OCn1c(=O)oc2c1ccc(c2)Cl
InChI	1/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2
InChI_3D	1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2
AuxInfo	1/0/N:2,1,3,8,6,4,5,7,13,9,12,10,11/rA:19nCCCCCCCCNOOOClHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4s7s8;d7;s5s7;s8;s6;s1;s2;s3;s8;s8;s12;/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;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;
Duplicates	ChEBI38811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38811.sdf