CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112390_t1 (13581)

Formula C₁₂H₁₂N₄S

MW 244.31

InChIKey CMRUWLLBGWHPSZ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.747

PSA 81.84

MR 70.3654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.18973

PM7_Total_Energy_ev -2556.56169

PM7_Electronic_Energy_ev -16412.16564

PM7_Dipole_Debye 3.46623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 261.22

PM7_COSMO_Volue_cubic_ang 285.22

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.0228433487416537

OPENEYE_Name ~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine

SMILES c1ccc2c(c1)nc(s2)NCCc3cnc[nH]3

Canonical_SMILES c1ncc([nH]1)CCNc1nc2c(s1)cccc2

InChI 1/C12H12N4S/c1-2-4-11-10(3-1)16-12(17-11)14-6-5-9-7-13-8-15-9/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16)/f/h14-15H

InChI_3D 1S/C12H12N4S/c1-2-4-11-10(3-1)16-12(17-11)14-6-5-9-7-13-8-15-9/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16)

AuxInfo 1/1/N:1,2,3,4,11,12,5,6,9,7,8,10,15,16,13,14,17/F:m/rA:29nCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;;s9;s11;s6s9;s7d10;s5d6;s10s12;s8s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.7805,3.2021,0;6.1229,4.6846,0;1.736,-.0012,0;1.736,1.0058,0;5.7856,3.1005,0;3.2858,.5023,0;5.2857,2.2345,0;4.7857,1.3684,0;5.376,4.013,0;2.6938,-.3125,0;6.989,4.1815,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.1145,2.83,0;6.0715,5.182,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;4.8868,4.1164,0;4.5358,.0694,0;

Duplicates CHEMBL112390_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112390_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112390_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112390_t1.sdf

Formula	C₁₂H₁₂N₄S
MW	244.31
InChIKey	CMRUWLLBGWHPSZ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.747
PSA	81.84
MR	70.3654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.18973
PM7_Total_Energy_ev	-2556.56169
PM7_Electronic_Energy_ev	-16412.16564
PM7_Dipole_Debye	3.46623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	261.22
PM7_COSMO_Volue_cubic_ang	285.22
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.0228433487416537
OPENEYE_Name	~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
SMILES	c1ccc2c(c1)nc(s2)NCCc3cnc[nH]3
Canonical_SMILES	c1ncc([nH]1)CCNc1nc2c(s1)cccc2
InChI	1/C12H12N4S/c1-2-4-11-10(3-1)16-12(17-11)14-6-5-9-7-13-8-15-9/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16)/f/h14-15H
InChI_3D	1S/C12H12N4S/c1-2-4-11-10(3-1)16-12(17-11)14-6-5-9-7-13-8-15-9/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16)
AuxInfo	1/1/N:1,2,3,4,11,12,5,6,9,7,8,10,15,16,13,14,17/F:m/rA:29nCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;;s9;s11;s6s9;s7d10;s5d6;s10s12;s8s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.7805,3.2021,0;6.1229,4.6846,0;1.736,-.0012,0;1.736,1.0058,0;5.7856,3.1005,0;3.2858,.5023,0;5.2857,2.2345,0;4.7857,1.3684,0;5.376,4.013,0;2.6938,-.3125,0;6.989,4.1815,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.1145,2.83,0;6.0715,5.182,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;4.8868,4.1164,0;4.5358,.0694,0;
Duplicates	CHEMBL112390_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112390_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112390_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112390_t1.sdf