CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16397_t1 (13022)

Formula C₉H₈N₂S

MW 176.24

InChIKey FOHWAQGURRYJFK-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.6416

PSA 56.92

MR 51.8347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.86028

PM7_Total_Energy_ev -1760.69059

PM7_Electronic_Energy_ev -9048.98718

PM7_Dipole_Debye 2.87645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 206.54

PM7_COSMO_Volue_cubic_ang 207.17

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 3.3099452731499417

OPENEYE_Name 5-[(~{E})-2-(2-thienyl)vinyl]-1~{H}-pyrazole

SMILES c1cc(sc1)C=Cc2ccn[nH]2

Canonical_SMILES c1csc(c1)/C=C/c1[nH]ncc1

InChI 1/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/f/h11H

InChI_3D 1S/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/b4-3+

AuxInfo 1/1/N:1,2,8,9,3,4,5,6,7,11,10,12/F:m/rA:20nCCCCCCCCCNNSHHHHHHHH/rB:s1;;s3;d1;d3;d2;s6;s7w8;s6;d4s10;s5s7;s1;s2;s3;s4;s5;s8;s9;s10;/rC:4.481,-2.4708,0;4.1713,-1.5183,0;;-.3065,.9518,0;3.6706,-3.0565,0;1.0015,0,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.583,-.7064,0;1.3133,.9518,0;.5008,1.5426,0;2.8591,-2.4715,0;4.9564,-2.6258,0;4.4656,-1.1141,0;-.2944,-.4041,0;-.7821,1.1061,0;3.6709,-3.5565,0;1.3844,-1.2663,0;2.7869,-.2499,0;1.789,1.1056,0;

Duplicates DB16397_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t1.sdf

Formula	C₉H₈N₂S
MW	176.24
InChIKey	FOHWAQGURRYJFK-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.6416
PSA	56.92
MR	51.8347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.86028
PM7_Total_Energy_ev	-1760.69059
PM7_Electronic_Energy_ev	-9048.98718
PM7_Dipole_Debye	2.87645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	206.54
PM7_COSMO_Volue_cubic_ang	207.17
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	3.3099452731499417
OPENEYE_Name	5-[(~{E})-2-(2-thienyl)vinyl]-1~{H}-pyrazole
SMILES	c1cc(sc1)C=Cc2ccn[nH]2
Canonical_SMILES	c1csc(c1)/C=C/c1[nH]ncc1
InChI	1/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/f/h11H
InChI_3D	1S/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/b4-3+
AuxInfo	1/1/N:1,2,8,9,3,4,5,6,7,11,10,12/F:m/rA:20nCCCCCCCCCNNSHHHHHHHH/rB:s1;;s3;d1;d3;d2;s6;s7w8;s6;d4s10;s5s7;s1;s2;s3;s4;s5;s8;s9;s10;/rC:4.481,-2.4708,0;4.1713,-1.5183,0;;-.3065,.9518,0;3.6706,-3.0565,0;1.0015,0,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.583,-.7064,0;1.3133,.9518,0;.5008,1.5426,0;2.8591,-2.4715,0;4.9564,-2.6258,0;4.4656,-1.1141,0;-.2944,-.4041,0;-.7821,1.1061,0;3.6709,-3.5565,0;1.3844,-1.2663,0;2.7869,-.2499,0;1.789,1.1056,0;
Duplicates	DB16397_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t1.sdf