CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16397_t0 (13021)

Formula C₉H₈N₂S

MW 176.24

InChIKey FOHWAQGURRYJFK-KZFATGLANA-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 90.8116

PM7_Total_Energy_ev -1760.69544

PM7_Electronic_Energy_ev -9012.16299

PM7_Dipole_Debye 2.41713

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 207.03

PM7_COSMO_Volue_cubic_ang 206.72

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.852382322713258

OPENEYE_Name 3-[(~{E})-2-(2-thienyl)vinyl]-1~{H}-pyrazole

SMILES c1cc(sc1)C=Cc2cc[nH]n2

Canonical_SMILES [nH]1ccc(n1)/C=C/c1cccs1

InChI 1/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/f/h10H

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;;d3;d1;s3;d2;s6;s7w8;d6;s4s10;s5s7;s1;s2;s3;s4;s5;s8;s9;s11;/rC:-4.5737,.8986,0;-3.7624,.3114,0;;1.0015,0,0;-4.2639,1.8493,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;-2.0006,.591,0;.5008,1.5426,0;1.3133,.9518,0;-3.2635,1.8546,0;-5.0491,.7438,0;-3.7621,-.1886,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.5587,2.2532,0;-1.3618,1.7495,0;-1.8964,.102,0;1.789,1.1056,0;

Duplicates DB16397_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t0.sdf

Formula	C₉H₈N₂S
MW	176.24
InChIKey	FOHWAQGURRYJFK-KZFATGLANA-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	90.8116
PM7_Total_Energy_ev	-1760.69544
PM7_Electronic_Energy_ev	-9012.16299
PM7_Dipole_Debye	2.41713
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	207.03
PM7_COSMO_Volue_cubic_ang	206.72
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.852382322713258
OPENEYE_Name	3-[(~{E})-2-(2-thienyl)vinyl]-1~{H}-pyrazole
SMILES	c1cc(sc1)C=Cc2cc[nH]n2
Canonical_SMILES	[nH]1ccc(n1)/C=C/c1cccs1
InChI	1/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/f/h10H
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;;d3;d1;s3;d2;s6;s7w8;d6;s4s10;s5s7;s1;s2;s3;s4;s5;s8;s9;s11;/rC:-4.5737,.8986,0;-3.7624,.3114,0;;1.0015,0,0;-4.2639,1.8493,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;-2.0006,.591,0;.5008,1.5426,0;1.3133,.9518,0;-3.2635,1.8546,0;-5.0491,.7438,0;-3.7621,-.1886,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.5587,2.2532,0;-1.3618,1.7495,0;-1.8964,.102,0;1.789,1.1056,0;
Duplicates	DB16397_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16397_t0.sdf