CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194757_t0 (107939)

Formula C₆H₄N₂OS

MW 152.17

InChIKey PZMKGWRBZNOIPQ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.9846

PSA 73.99

MR 40.2407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.52454

PM7_Total_Energy_ev -1634.62661

PM7_Electronic_Energy_ev -7461.57604

PM7_Dipole_Debye 7.64802

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 159.22

PM7_COSMO_Volue_cubic_ang 157.15

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.2082200089525514

OPENEYE_Name 1~{H}-thieno[3,2-d]pyrimidin-4-one

SMILES c1csc2c1[nH]cnc2=O

Canonical_SMILES O=c1nc[nH]c2c1scc2

InChI 1/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)/f/h7H

InChI_3D 1S/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)

AuxInfo 1/1/N:1,2,5,3,4,6,8,7,9,10/F:m/rA:14nCCCCCCNNOSHHHH/rB:d1;s1;d3;;s4;d5s6;s3s5;d6;s2s4;s1;s2;s5;s8;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;-.4327,-.2506,0;.8677,-.9978,0;

Duplicates ChEBI194757_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194757_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194757_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194757_t0.sdf

Formula	C₆H₄N₂OS
MW	152.17
InChIKey	PZMKGWRBZNOIPQ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.9846
PSA	73.99
MR	40.2407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.52454
PM7_Total_Energy_ev	-1634.62661
PM7_Electronic_Energy_ev	-7461.57604
PM7_Dipole_Debye	7.64802
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	159.22
PM7_COSMO_Volue_cubic_ang	157.15
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.2082200089525514
OPENEYE_Name	1~{H}-thieno[3,2-d]pyrimidin-4-one
SMILES	c1csc2c1[nH]cnc2=O
Canonical_SMILES	O=c1nc[nH]c2c1scc2
InChI	1/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)/f/h7H
InChI_3D	1S/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)
AuxInfo	1/1/N:1,2,5,3,4,6,8,7,9,10/F:m/rA:14nCCCCCCNNOSHHHH/rB:d1;s1;d3;;s4;d5s6;s3s5;d6;s2s4;s1;s2;s5;s8;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;-.4327,-.2506,0;.8677,-.9978,0;
Duplicates	ChEBI194757_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194757_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194757_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194757_t0.sdf