CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180629 (96431)

Formula C₁₃H₉NOS

MW 227.28

InChIKey MVVGSPCXHRFDDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.6689

PSA 61.36

MR 67.079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.14313

PM7_Total_Energy_ev -2375.68193

PM7_Electronic_Energy_ev -14125.48893

PM7_Dipole_Debye 2.21253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 241.92

PM7_COSMO_Volue_cubic_ang 255.75

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.011939244038559

OPENEYE_Name 2-(1,3-benzothiazol-2-yl)phenol

SMILES c1ccc(c(c1)c2nc3ccccc3s2)O

Canonical_SMILES Oc1ccccc1c1nc2c(s1)cccc2

InChI 1/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H

InChI_3D 1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:25nCCCCCCCCCCCCCNOSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:5.7858,1.3745,0;;6.2909,.5114,0;0,1.0058,0;4.7858,1.3744,0;.868,-.4978,0;5.791,-.3606,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;4.7859,-.3696,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;4.2885,-1.2371,0;2.6938,1.3169,0;6.0345,1.8083,0;-.4327,-.2506,0;6.7909,.5136,0;-.4337,1.2545,0;4.5351,1.807,0;.8677,-.9978,0;6.0435,-.7921,0;.868,2.0138,0;4.5398,-1.6694,0;

Duplicates ChEBI180629

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180629.sdf

Formula	C₁₃H₉NOS
MW	227.28
InChIKey	MVVGSPCXHRFDDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.6689
PSA	61.36
MR	67.079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.14313
PM7_Total_Energy_ev	-2375.68193
PM7_Electronic_Energy_ev	-14125.48893
PM7_Dipole_Debye	2.21253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	241.92
PM7_COSMO_Volue_cubic_ang	255.75
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.011939244038559
OPENEYE_Name	2-(1,3-benzothiazol-2-yl)phenol
SMILES	c1ccc(c(c1)c2nc3ccccc3s2)O
Canonical_SMILES	Oc1ccccc1c1nc2c(s1)cccc2
InChI	1/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
InChI_3D	1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:25nCCCCCCCCCCCCCNOSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:5.7858,1.3745,0;;6.2909,.5114,0;0,1.0058,0;4.7858,1.3744,0;.868,-.4978,0;5.791,-.3606,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;4.7859,-.3696,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;4.2885,-1.2371,0;2.6938,1.3169,0;6.0345,1.8083,0;-.4327,-.2506,0;6.7909,.5136,0;-.4337,1.2545,0;4.5351,1.807,0;.8677,-.9978,0;6.0435,-.7921,0;.868,2.0138,0;4.5398,-1.6694,0;
Duplicates	ChEBI180629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180629.sdf