CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102396 (2547)

Formula C₁₉H₂₃NO₂S

MW 329.46

InChIKey MROJZDSJVHDFKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.9744

PSA 57.78

MR 101.022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.71855

PM7_Total_Energy_ev -3597.11898

PM7_Electronic_Energy_ev -27136.26672

PM7_Dipole_Debye 4.98661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 357.47

PM7_COSMO_Volue_cubic_ang 404.5

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.735286215538847

OPENEYE_Name 2-(4-~{tert}-butylphenyl)-6-morpholino-thiopyran-4-one

SMILES c1cc(ccc1c2cc(=O)cc(s2)N3CCOCC3)C(C)(C)C

Canonical_SMILES O=c1cc(sc(c1)c1ccc(cc1)C(C)(C)C)N1CCOCC1

InChI 1/C19H23NO2S/c1-19(2,3)15-6-4-14(5-7-15)17-12-16(21)13-18(23-17)20-8-10-22-11-9-20/h4-7,12-13H,8-11H2,1-3H3

InChI_3D 1S/C19H23NO2S/c1-19(2,3)15-6-4-14(5-7-15)17-12-16(21)13-18(23-17)20-8-10-22-11-9-20/h4-7,12-13H,8-11H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,12,13,14,15,7,8,5,6,11,9,10,19,20,21,22,23/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;d8;s7s8;;;s12;s13;;;;s6s16s17s18;s10s12s13;d11;s14s15;s9s10;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-.8498,-4.5077,0;-1.7262,-3.0103,0;-1.7174,-5.0154,0;-2.5937,-3.518,0;-.8586,-3.5077,0;-2.5937,-4.5232,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9619,-4.1652,0;-2.9517,-5.8913,0;-4.3198,-5.5334,0;-3.4568,-5.0283,0;.8675,-.4975,0;2.6071,-3.495,0;.8675,1.5129,0;-.0045,-1.9975,0;-.415,-4.7545,0;-1.7284,-2.5103,0;-1.7129,-5.5154,0;-3.0275,-3.2693,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5303,-3.9127,0;-4.2144,-3.7337,0;-4.3934,-4.4178,0;-3.3832,-6.1439,0;-2.5201,-5.6388,0;-2.6991,-6.3229,0;-4.5724,-5.1018,0;-4.0673,-5.9649,0;-4.7514,-5.7859,0;

Duplicates CHEMBL102396

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102396.sdf

Formula	C₁₉H₂₃NO₂S
MW	329.46
InChIKey	MROJZDSJVHDFKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.9744
PSA	57.78
MR	101.022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.71855
PM7_Total_Energy_ev	-3597.11898
PM7_Electronic_Energy_ev	-27136.26672
PM7_Dipole_Debye	4.98661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	357.47
PM7_COSMO_Volue_cubic_ang	404.5
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.735286215538847
OPENEYE_Name	2-(4-~{tert}-butylphenyl)-6-morpholino-thiopyran-4-one
SMILES	c1cc(ccc1c2cc(=O)cc(s2)N3CCOCC3)C(C)(C)C
Canonical_SMILES	O=c1cc(sc(c1)c1ccc(cc1)C(C)(C)C)N1CCOCC1
InChI	1/C19H23NO2S/c1-19(2,3)15-6-4-14(5-7-15)17-12-16(21)13-18(23-17)20-8-10-22-11-9-20/h4-7,12-13H,8-11H2,1-3H3
InChI_3D	1S/C19H23NO2S/c1-19(2,3)15-6-4-14(5-7-15)17-12-16(21)13-18(23-17)20-8-10-22-11-9-20/h4-7,12-13H,8-11H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,12,13,14,15,7,8,5,6,11,9,10,19,20,21,22,23/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;d8;s7s8;;;s12;s13;;;;s6s16s17s18;s10s12s13;d11;s14s15;s9s10;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-.8498,-4.5077,0;-1.7262,-3.0103,0;-1.7174,-5.0154,0;-2.5937,-3.518,0;-.8586,-3.5077,0;-2.5937,-4.5232,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9619,-4.1652,0;-2.9517,-5.8913,0;-4.3198,-5.5334,0;-3.4568,-5.0283,0;.8675,-.4975,0;2.6071,-3.495,0;.8675,1.5129,0;-.0045,-1.9975,0;-.415,-4.7545,0;-1.7284,-2.5103,0;-1.7129,-5.5154,0;-3.0275,-3.2693,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5303,-3.9127,0;-4.2144,-3.7337,0;-4.3934,-4.4178,0;-3.3832,-6.1439,0;-2.5201,-5.6388,0;-2.6991,-6.3229,0;-4.5724,-5.1018,0;-4.0673,-5.9649,0;-4.7514,-5.7859,0;
Duplicates	CHEMBL102396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102396.sdf