CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03030 (3308)

Formula C₁₅H₁₄N₂S

MW 254.35

InChIKey UMOFOLLUKPBVQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.9683

PSA 46.06

MR 76.255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.97581

PM7_Total_Energy_ev -2579.42751

PM7_Electronic_Energy_ev -16964.83244

PM7_Dipole_Debye 5.4501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 288.89

PM7_COSMO_Volue_cubic_ang 311.15

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.3137340380677025

OPENEYE_Name 1-(p-tolylmethyl)-4-(2-thienyl)imidazole

SMILES c1cc(sc1)c2cn(cn2)Cc3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)Cn1cnc(c1)c1cccs1

InChI 1/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3

InChI_3D 1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3

AuxInfo 1/0/N:14,1,6,2,3,4,5,8,15,7,9,10,11,12,13,16,17,18/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;;s2d3;s4d5;d7;d6s12;s10;s11;d9s12;s7s9s15;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;/rC:-.7853,-3.3021,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.0249,-2.7134,0;;-1.5927,-2.7123,0;1.6196,0,0;.8011,4.6011,0;.8041,2.5907,0;.3065,-.9519,0;-.2824,-1.7601,0;.7995,5.6011,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-1.2869,-1.7598,0;-.7859,-3.8021,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;.5003,-2.8685,0;-.4756,.1543,0;-2.0682,-2.8671,0;2.0953,.1539,0;1.2995,5.6019,0;.2995,5.6003,0;.7988,6.1011,0;1.3057,1.5915,0;.3057,1.5899,0;

Duplicates DB03030

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03030.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03030.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03030.sdf

Formula	C₁₅H₁₄N₂S
MW	254.35
InChIKey	UMOFOLLUKPBVQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.9683
PSA	46.06
MR	76.255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.97581
PM7_Total_Energy_ev	-2579.42751
PM7_Electronic_Energy_ev	-16964.83244
PM7_Dipole_Debye	5.4501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	288.89
PM7_COSMO_Volue_cubic_ang	311.15
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.3137340380677025
OPENEYE_Name	1-(p-tolylmethyl)-4-(2-thienyl)imidazole
SMILES	c1cc(sc1)c2cn(cn2)Cc3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)Cn1cnc(c1)c1cccs1
InChI	1/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
InChI_3D	1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
AuxInfo	1/0/N:14,1,6,2,3,4,5,8,15,7,9,10,11,12,13,16,17,18/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;;s2d3;s4d5;d7;d6s12;s10;s11;d9s12;s7s9s15;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;/rC:-.7853,-3.3021,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.0249,-2.7134,0;;-1.5927,-2.7123,0;1.6196,0,0;.8011,4.6011,0;.8041,2.5907,0;.3065,-.9519,0;-.2824,-1.7601,0;.7995,5.6011,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-1.2869,-1.7598,0;-.7859,-3.8021,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;.5003,-2.8685,0;-.4756,.1543,0;-2.0682,-2.8671,0;2.0953,.1539,0;1.2995,5.6019,0;.2995,5.6003,0;.7988,6.1011,0;1.3057,1.5915,0;.3057,1.5899,0;
Duplicates	DB03030
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03030.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03030.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03030.sdf