CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07614_t0 (7089)

Formula C₁₂H₉N₃S

MW 227.28

InChIKey NRAHRUHGPGBWSI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.2002

PSA 69.81

MR 65.1317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.797

PM7_Total_Energy_ev -2328.87662

PM7_Electronic_Energy_ev -13647.44746

PM7_Dipole_Debye 3.34808

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 246.32

PM7_COSMO_Volue_cubic_ang 260.18

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.1760339128773403

OPENEYE_Name 2-phenyl-5-(1~{H}-pyrazol-3-yl)thiazole

SMILES c1ccc(cc1)c2ncc(s2)c3cc[nH]n3

Canonical_SMILES c1ccc(cc1)c1ncc(s1)c1n[nH]cc1

InChI 1/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)/f/h14H

InChI_3D 1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,15,14,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s10;s9;s7d12;d10;s8s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-5.7416,.3338,0;-5.5352,1.3124,0;-5.0012,-.3384,0;-4.5788,1.6217,0;-4.0448,-.029,0;;-1.5642,2.2123,0;1.0015,0,0;-3.8287,.9526,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.8773,1.2604,0;-2.5656,2.2123,0;.5008,1.5426,0;1.3133,.9518,0;-2.0649,.6697,0;-6.2173,.18,0;-5.9068,1.6469,0;-5.1065,-.8272,0;-4.4756,2.111,0;-3.6747,-.3652,0;-.2944,-.4041,0;-1.2698,2.6164,0;1.2949,-.4049,0;1.789,1.1056,0;

Duplicates DB07614_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t0.sdf

Formula	C₁₂H₉N₃S
MW	227.28
InChIKey	NRAHRUHGPGBWSI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.2002
PSA	69.81
MR	65.1317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.797
PM7_Total_Energy_ev	-2328.87662
PM7_Electronic_Energy_ev	-13647.44746
PM7_Dipole_Debye	3.34808
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	246.32
PM7_COSMO_Volue_cubic_ang	260.18
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.1760339128773403
OPENEYE_Name	2-phenyl-5-(1~{H}-pyrazol-3-yl)thiazole
SMILES	c1ccc(cc1)c2ncc(s2)c3cc[nH]n3
Canonical_SMILES	c1ccc(cc1)c1ncc(s1)c1n[nH]cc1
InChI	1/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,15,14,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s10;s9;s7d12;d10;s8s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-5.7416,.3338,0;-5.5352,1.3124,0;-5.0012,-.3384,0;-4.5788,1.6217,0;-4.0448,-.029,0;;-1.5642,2.2123,0;1.0015,0,0;-3.8287,.9526,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.8773,1.2604,0;-2.5656,2.2123,0;.5008,1.5426,0;1.3133,.9518,0;-2.0649,.6697,0;-6.2173,.18,0;-5.9068,1.6469,0;-5.1065,-.8272,0;-4.4756,2.111,0;-3.6747,-.3652,0;-.2944,-.4041,0;-1.2698,2.6164,0;1.2949,-.4049,0;1.789,1.1056,0;
Duplicates	DB07614_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07614_t0.sdf