CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194937_s0 (108125)

Formula C₉H₁₀N₂OS

MW 194.25

InChIKey BOCCVGZLBZVNLV-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 2.53

logP 1.3726

PSA 69.7

MR 60.3267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.99062

PM7_Total_Energy_ev -2084.36123

PM7_Electronic_Energy_ev -11703.78114

PM7_Dipole_Debye 3.76925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 210.31

PM7_COSMO_Volue_cubic_ang 222.92

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 3.195314453370152

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

SMILES c1cc(sc1)C2=NNC(=O)CC2C

Canonical_SMILES O=C1NN=C([C@@H](C1)C)c1cccs1

InChI 1/C9H10N2OS/c1-6-5-8(12)10-11-9(6)7-3-2-4-13-7/h2-4,6H,5H2,1H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H10N2OS/c1-6-5-8(12)10-11-9(6)7-3-2-4-13-7/h2-4,6H,5H2,1H3,(H,10,12)/t6-/m1/s1

AuxInfo 1/1/N:9,1,2,3,7,8,4,6,5,11,10,12,13/F:m/rA:23cCCCCCCCCCNNOSHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s5s7;s8;d5;s6s10;d6;s3s4;s1;s2;s3;s7;s7;s8;s9;s9;s9;s11;/rC:4.8352,-1.2162,0;4.1651,-.4719,0;4.333,-2.0808,0;3.2491,-.8771,0;1.7348,0,0;0,1.0051,0;;.8674,-.4976,0;1.5095,-1.2642,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;3.3538,-1.8762,0;5.3326,-1.1645,0;4.2696,.017,0;4.5366,-2.5375,0;-.1701,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;1.1262,-1.5853,0;1.8305,-1.6476,0;1.8928,-.9432,0;.8674,2.0126,0;

Duplicates ChEBI194937_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194937_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194937_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194937_s0.sdf

Formula	C₉H₁₀N₂OS
MW	194.25
InChIKey	BOCCVGZLBZVNLV-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	2.53
logP	1.3726
PSA	69.7
MR	60.3267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.99062
PM7_Total_Energy_ev	-2084.36123
PM7_Electronic_Energy_ev	-11703.78114
PM7_Dipole_Debye	3.76925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	210.31
PM7_COSMO_Volue_cubic_ang	222.92
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	3.195314453370152
OPENEYE_Name	(4~{R})-4-methyl-3-(2-thienyl)-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1cc(sc1)C2=NNC(=O)CC2C
Canonical_SMILES	O=C1NN=C([C@@H](C1)C)c1cccs1
InChI	1/C9H10N2OS/c1-6-5-8(12)10-11-9(6)7-3-2-4-13-7/h2-4,6H,5H2,1H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H10N2OS/c1-6-5-8(12)10-11-9(6)7-3-2-4-13-7/h2-4,6H,5H2,1H3,(H,10,12)/t6-/m1/s1
AuxInfo	1/1/N:9,1,2,3,7,8,4,6,5,11,10,12,13/F:m/rA:23cCCCCCCCCCNNOSHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s5s7;s8;d5;s6s10;d6;s3s4;s1;s2;s3;s7;s7;s8;s9;s9;s9;s11;/rC:4.8352,-1.2162,0;4.1651,-.4719,0;4.333,-2.0808,0;3.2491,-.8771,0;1.7348,0,0;0,1.0051,0;;.8674,-.4976,0;1.5095,-1.2642,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;3.3538,-1.8762,0;5.3326,-1.1645,0;4.2696,.017,0;4.5366,-2.5375,0;-.1701,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;1.1262,-1.5853,0;1.8305,-1.6476,0;1.8928,-.9432,0;.8674,2.0126,0;
Duplicates	ChEBI194937_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194937_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194937_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194937_s0.sdf