CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194627 (107802)

Formula C₉H₆N₂OS

MW 190.22

InChIKey VWAKZRVRLFIMDU-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 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.44348

PSA 75.12

MR 50.286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.12549

PM7_Total_Energy_ev -2028.91567

PM7_Electronic_Energy_ev -10311.00575

PM7_Dipole_Debye 4.70776

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 213.21

PM7_COSMO_Volue_cubic_ang 213.56

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.33166808122721

OPENEYE_Name 2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile

SMILES C(#N)CSc1nc2ccccc2o1

Canonical_SMILES N#CCSc1nc2c(o1)cccc2

InChI 1/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2

InChI_3D 1S/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2

AuxInfo 1/0/N:2,3,4,5,1,9,6,7,8,10,11,12,13/rA:19nCCCCCCCCCNNOSHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s1;t1;s6d8;s7s8;s8s9;s2;s3;s4;s5;s9;s9;/rC:5.2857,2.2345,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;5.7856,3.1005,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;

Duplicates ChEBI194627

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194627.sdf

Formula	C₉H₆N₂OS
MW	190.22
InChIKey	VWAKZRVRLFIMDU-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	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.44348
PSA	75.12
MR	50.286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.12549
PM7_Total_Energy_ev	-2028.91567
PM7_Electronic_Energy_ev	-10311.00575
PM7_Dipole_Debye	4.70776
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	213.21
PM7_COSMO_Volue_cubic_ang	213.56
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.33166808122721
OPENEYE_Name	2-(1,3-benzoxazol-2-ylsulfanyl)acetonitrile
SMILES	C(#N)CSc1nc2ccccc2o1
Canonical_SMILES	N#CCSc1nc2c(o1)cccc2
InChI	1/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2
InChI_3D	1S/C9H6N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2
AuxInfo	1/0/N:2,3,4,5,1,9,6,7,8,10,11,12,13/rA:19nCCCCCCCCCNNOSHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s1;t1;s6d8;s7s8;s8s9;s2;s3;s4;s5;s9;s9;/rC:5.2857,2.2345,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;5.7856,3.1005,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;
Duplicates	ChEBI194627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194627.sdf