CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111449_t0 (12477)

Formula C₁₂H₁₂N₂OS

MW 232.3

InChIKey KHWQJTTWERTQIS-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.3701

PSA 84.81

MR 65.726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.38001

PM7_Total_Energy_ev -2480.32316

PM7_Electronic_Energy_ev -15189.33625

PM7_Dipole_Debye 4.40947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 262.63

PM7_COSMO_Volue_cubic_ang 277.89

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.9923339722089124

OPENEYE_Name 6-(m-tolylmethyl)-2-sulfanyl-pyrimidin-4-ol

SMILES c1cc(cc(c1)Cc2cc(nc(n2)S)O)C

Canonical_SMILES Cc1cccc(c1)Cc1cc(O)nc(n1)S

InChI 1/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)/f/h15-16H

InChI_3D 1S/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)

AuxInfo 1/1/N:11,1,2,3,4,12,5,6,7,8,9,10,13,14,15,16/F:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;s7s8;s8d10;d9s10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s15;s16;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;;-3.4789,2.0002,0;-1.7349,2.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3442,1.499,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-.4327,-.2506,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL111449_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111449_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111449_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111449_t0.sdf

Formula	C₁₂H₁₂N₂OS
MW	232.3
InChIKey	KHWQJTTWERTQIS-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.3701
PSA	84.81
MR	65.726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.38001
PM7_Total_Energy_ev	-2480.32316
PM7_Electronic_Energy_ev	-15189.33625
PM7_Dipole_Debye	4.40947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	262.63
PM7_COSMO_Volue_cubic_ang	277.89
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.9923339722089124
OPENEYE_Name	6-(m-tolylmethyl)-2-sulfanyl-pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2cc(nc(n2)S)O)C
Canonical_SMILES	Cc1cccc(c1)Cc1cc(O)nc(n1)S
InChI	1/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)/f/h15-16H
InChI_3D	1S/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)
AuxInfo	1/1/N:11,1,2,3,4,12,5,6,7,8,9,10,13,14,15,16/F:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;s7s8;s8d10;d9s10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s15;s16;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;;-3.4789,2.0002,0;-1.7349,2.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3442,1.499,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-.4327,-.2506,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL111449_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111449_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111449_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111449_t0.sdf