CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195155 (108352)

Formula C₈H₈N₂OS

MW 180.22

InChIKey SLIODHPLYGIMCY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

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 2.11

logP 1.1266

PSA 69.7

MR 55.5197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.31712

PM7_Total_Energy_ev -1934.37006

PM7_Electronic_Energy_ev -10019.3948

PM7_Dipole_Debye 3.79096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 196.48

PM7_COSMO_Volue_cubic_ang 200.66

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.2360832915831663

OPENEYE_Name 3-(2-thienyl)-4,5-dihydro-1~{H}-pyridazin-6-one

SMILES c1cc(sc1)C2=NNC(=O)CC2

Canonical_SMILES O=C1CCC(=NN1)c1cccs1

InChI 1/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)

AuxInfo 1/1/N:1,2,7,8,3,5,4,6,9,10,11,12/F:m/rA:20nCCCCCCCCNNOSHHHHHHHH/rB:s1;d1;d2;s4;;s5;s6s7;d5;s6s9;d6;s3s4;s1;s2;s3;s7;s7;s8;s8;s10;/rC:3.3188,-.3427,0;2.6487,.4016,0;2.8166,-1.2073,0;1.7327,-.0036,0;.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.8374,-1.0027,0;3.8162,-.291,0;2.7532,.8905,0;3.0202,-1.664,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;0,2.5102,0;

Duplicates ChEBI195155

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195155.sdf

Formula	C₈H₈N₂OS
MW	180.22
InChIKey	SLIODHPLYGIMCY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
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	2.11
logP	1.1266
PSA	69.7
MR	55.5197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.31712
PM7_Total_Energy_ev	-1934.37006
PM7_Electronic_Energy_ev	-10019.3948
PM7_Dipole_Debye	3.79096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	196.48
PM7_COSMO_Volue_cubic_ang	200.66
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.2360832915831663
OPENEYE_Name	3-(2-thienyl)-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1cc(sc1)C2=NNC(=O)CC2
Canonical_SMILES	O=C1CCC(=NN1)c1cccs1
InChI	1/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
AuxInfo	1/1/N:1,2,7,8,3,5,4,6,9,10,11,12/F:m/rA:20nCCCCCCCCNNOSHHHHHHHH/rB:s1;d1;d2;s4;;s5;s6s7;d5;s6s9;d6;s3s4;s1;s2;s3;s7;s7;s8;s8;s10;/rC:3.3188,-.3427,0;2.6487,.4016,0;2.8166,-1.2073,0;1.7327,-.0036,0;.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.8374,-1.0027,0;3.8162,-.291,0;2.7532,.8905,0;3.0202,-1.664,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;0,2.5102,0;
Duplicates	ChEBI195155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195155.sdf