CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103863_t0 (3978)

Formula C₁₈H₂₄N₂O₃S

MW 348.46

InChIKey YWCOQPBUMSDULA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.952

PSA 90.9

MR 97.187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.38444

PM7_Total_Energy_ev -3969.67698

PM7_Electronic_Energy_ev -29208.17525

PM7_Dipole_Debye 8.01001

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 377.2

PM7_COSMO_Volue_cubic_ang 417

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.389335434725506

OPENEYE_Name ~{N}-cyclohexyl-4-[(2-hydroxy-1,3-benzothiazol-6-yl)oxy]-~{N}-methyl-butanamide

SMILES c1cc(cc2c1nc(s2)O)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)sc(n2)O

InChI 1/C18H24N2O3S/c1-20(13-6-3-2-4-7-13)17(21)8-5-11-23-14-9-10-15-16(12-14)24-18(22)19-15/h9-10,12-13H,2-8,11H2,1H3,(H,19,22)/f/h22H

InChI_3D 1S/C18H24N2O3S/c1-20(13-6-3-2-4-7-13)17(21)8-5-11-23-14-9-10-15-16(12-14)24-18(22)19-15/h9-10,12-13H,2-8,11H2,1H3,(H,19,22)

AuxInfo 1/1/N:15,9,10,11,17,12,13,16,2,1,18,3,14,5,4,6,8,7,19,20,21,22,23,24/E:(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s9;s9;s10;s11;s12s13;;s8;s16;s17;s4d7;s8s14s15;d8;s7;s5s18;s6s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-4.3257,-.507,0;-7.3844,-2.7815,0;-6.3999,-2.6059,0;-8.0332,-2.0205,0;-6.0608,-1.6596,0;-7.6941,-1.0743,0;-6.7061,-.889,0;-5.1961,.9905,0;-3.4611,-.0044,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;-5.1932,-.0095,0;-4.3227,-1.507,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-7.816,-3.0341,0;-7.2116,-3.2507,0;-6.3984,-3.1059,0;-5.9072,-2.6908,0;-8.4677,-1.7731,0;-8.352,-2.4057,0;-5.627,-1.9084,0;-5.7398,-1.2763,0;-7.6985,-.5743,0;-8.187,-.9908,0;-6.8804,-.4204,0;-5.6961,.989,0;-4.6961,.9919,0;-5.1976,1.4904,0;-3.2099,-.4367,0;-3.7124,.4278,0;-2.3453,.0659,0;-2.8479,.9304,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.9354,0;

Duplicates CHEMBL103863_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103863_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103863_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103863_t0.sdf

Formula	C₁₈H₂₄N₂O₃S
MW	348.46
InChIKey	YWCOQPBUMSDULA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.952
PSA	90.9
MR	97.187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.38444
PM7_Total_Energy_ev	-3969.67698
PM7_Electronic_Energy_ev	-29208.17525
PM7_Dipole_Debye	8.01001
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	377.2
PM7_COSMO_Volue_cubic_ang	417
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.389335434725506
OPENEYE_Name	~{N}-cyclohexyl-4-[(2-hydroxy-1,3-benzothiazol-6-yl)oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1nc(s2)O)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)sc(n2)O
InChI	1/C18H24N2O3S/c1-20(13-6-3-2-4-7-13)17(21)8-5-11-23-14-9-10-15-16(12-14)24-18(22)19-15/h9-10,12-13H,2-8,11H2,1H3,(H,19,22)/f/h22H
InChI_3D	1S/C18H24N2O3S/c1-20(13-6-3-2-4-7-13)17(21)8-5-11-23-14-9-10-15-16(12-14)24-18(22)19-15/h9-10,12-13H,2-8,11H2,1H3,(H,19,22)
AuxInfo	1/1/N:15,9,10,11,17,12,13,16,2,1,18,3,14,5,4,6,8,7,19,20,21,22,23,24/E:(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s9;s9;s10;s11;s12s13;;s8;s16;s17;s4d7;s8s14s15;d8;s7;s5s18;s6s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-4.3257,-.507,0;-7.3844,-2.7815,0;-6.3999,-2.6059,0;-8.0332,-2.0205,0;-6.0608,-1.6596,0;-7.6941,-1.0743,0;-6.7061,-.889,0;-5.1961,.9905,0;-3.4611,-.0044,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;-5.1932,-.0095,0;-4.3227,-1.507,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-7.816,-3.0341,0;-7.2116,-3.2507,0;-6.3984,-3.1059,0;-5.9072,-2.6908,0;-8.4677,-1.7731,0;-8.352,-2.4057,0;-5.627,-1.9084,0;-5.7398,-1.2763,0;-7.6985,-.5743,0;-8.187,-.9908,0;-6.8804,-.4204,0;-5.6961,.989,0;-4.6961,.9919,0;-5.1976,1.4904,0;-3.2099,-.4367,0;-3.7124,.4278,0;-2.3453,.0659,0;-2.8479,.9304,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.9354,0;
Duplicates	CHEMBL103863_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103863_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103863_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103863_t0.sdf