CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180090 (96021)

Formula C₇H₅NOS

MW 151.18

InChIKey FMRRFPFZGPDDLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 3

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 1.39

logP 1.96538

PSA 69.32

MR 39.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.99796

PM7_Total_Energy_ev -1584.79479

PM7_Electronic_Energy_ev -6986.37214

PM7_Dipole_Debye 3.95236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 177.63

PM7_COSMO_Volue_cubic_ang 176.02

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.231331773751341

OPENEYE_Name (4-hydroxyphenyl) thiocyanate

SMILES C(#N)Sc1ccc(cc1)O

Canonical_SMILES N#CSc1ccc(cc1)O

InChI 1/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H

InChI_3D 1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9,10/E:(1,2)(3,4)/rA:15nCCCCCCCNOSHHHHH/rB:;;d2;s3;s2d3;s4d5;t1;s6;s1s7;s2;s3;s4;s5;s9;/rC:.866,3.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,4.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates ChEBI180090

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180090.sdf

Formula	C₇H₅NOS
MW	151.18
InChIKey	FMRRFPFZGPDDLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	3
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	1.39
logP	1.96538
PSA	69.32
MR	39.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.99796
PM7_Total_Energy_ev	-1584.79479
PM7_Electronic_Energy_ev	-6986.37214
PM7_Dipole_Debye	3.95236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	177.63
PM7_COSMO_Volue_cubic_ang	176.02
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.231331773751341
OPENEYE_Name	(4-hydroxyphenyl) thiocyanate
SMILES	C(#N)Sc1ccc(cc1)O
Canonical_SMILES	N#CSc1ccc(cc1)O
InChI	1/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H
InChI_3D	1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9,10/E:(1,2)(3,4)/rA:15nCCCCCCCNOSHHHHH/rB:;;d2;s3;s2d3;s4d5;t1;s6;s1s7;s2;s3;s4;s5;s9;/rC:.866,3.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,4.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	ChEBI180090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180090.sdf