CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3655_t1 (1430)

Formula C₇H₄ClNO₂

MW 169.57

InChIKey TZFWDZFKRBELIQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.7745

PSA 46

MR 41.8447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.68394

PM7_Total_Energy_ev -1956.97375

PM7_Electronic_Energy_ev -8939.95797

PM7_Dipole_Debye 2.26187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 173.37

PM7_COSMO_Volue_cubic_ang 170.29

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 3.211332831325301

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

SMILES c1cc(cc2c1oc(=O)[nH]2)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c(=O)o2

InChI 1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h9H

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;;s4s7;s5s7;d7;s6;s1;s2;s3;s8;/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;2.8483,-.788,0;

Duplicates ChEBI3655_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t1.sdf

Formula	C₇H₄ClNO₂
MW	169.57
InChIKey	TZFWDZFKRBELIQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.7745
PSA	46
MR	41.8447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.68394
PM7_Total_Energy_ev	-1956.97375
PM7_Electronic_Energy_ev	-8939.95797
PM7_Dipole_Debye	2.26187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	173.37
PM7_COSMO_Volue_cubic_ang	170.29
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	3.211332831325301
OPENEYE_Name	5-chloro-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(cc2c1oc(=O)[nH]2)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(=O)o2
InChI	1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h9H
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;;s4s7;s5s7;d7;s6;s1;s2;s3;s8;/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;2.8483,-.788,0;
Duplicates	ChEBI3655_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3655_t1.sdf