CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111584_s0_t1 (12636)

Formula C₁₅H₁₉N₃O₂S

MW 305.39

InChIKey LYWFNHZAKZKEFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 3.4136

PSA 72.37

MR 83.6777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.85897

PM7_Total_Energy_ev -3424.44969

PM7_Electronic_Energy_ev -25507.18129

PM7_Dipole_Debye 9.24584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev 0.174

PM7_COSMO_Area_square_ang 308.97

PM7_COSMO_Volue_cubic_ang 355.88

PM7_Electron_Affinity_ev -0.174

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.095090615690169

OPENEYE_Name ~{N}-[(1~{S})-1-(1-methylimidazol-4-yl)tetralin-5-yl]methanesulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)C)CCCC2c3cn(cn3)C

Canonical_SMILES Cn1cnc(c1)[C@H]1CCCc2c1cccc2NS(=O)(=O)C

InChI 1/C15H19N3O2S/c1-18-9-15(16-10-18)13-7-3-6-12-11(13)5-4-8-14(12)17-21(2,19)20/h4-5,8-10,13,17H,3,6-7H2,1-2H3

InChI_3D 1S/C15H19N3O2S/c1-18-9-15(16-10-18)13-7-3-6-12-11(13)5-4-8-14(12)17-21(2,19)20/h4-5,8-10,13,17H,3,6-7H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:14,15,11,1,2,10,12,3,7,8,4,5,13,6,9,16,18,17,19,20,21/E:(19,20)/CRV:21.6/rA:40cCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d7;s5;s10;s11;s4s9s12;;;d8s9;s7s8s14;s6;;;s15s18d19d20;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s18;s8;/rC:-3.2855,-3.0459,0;-2.4535,-2.4812,0;-3.2182,-4.0494,0;-1.5536,-2.9298,0;-1.485,-3.9331,0;-2.3189,-4.488,0;;1.6196,0,0;.3065,-.9519,0;-.5868,-4.3729,0;.2487,-3.8147,0;.1801,-2.8113,0;-.724,-2.3663,0;.8057,1.5907,0;-2.4767,-7.6215,0;1.3079,-.9519,0;.8072,.5907,0;-2.2024,-6.2341,0;-3.5898,-5.9598,0;-3.864,-7.3472,0;-3.0332,-6.7906,0;-3.7349,-2.8267,0;-2.4869,-1.9823,0;-3.6331,-4.3284,0;-.4756,.1543,0;-.2408,-4.7338,0;-.8817,-4.7767,0;.7341,-3.6949,0;.4505,-4.2722,0;.3193,-2.3311,0;.6772,-2.8647,0;-1.0717,-2.007,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-2.8921,-7.8997,0;-2.0613,-7.3432,0;-2.1984,-8.0369,0;-1.7537,-6.4547,0;2.0953,.1539,0;

Duplicates CHEMBL111584_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111584_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111584_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111584_s0_t1.sdf

Formula	C₁₅H₁₉N₃O₂S
MW	305.39
InChIKey	LYWFNHZAKZKEFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	3.4136
PSA	72.37
MR	83.6777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.85897
PM7_Total_Energy_ev	-3424.44969
PM7_Electronic_Energy_ev	-25507.18129
PM7_Dipole_Debye	9.24584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	0.174
PM7_COSMO_Area_square_ang	308.97
PM7_COSMO_Volue_cubic_ang	355.88
PM7_Electron_Affinity_ev	-0.174
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.095090615690169
OPENEYE_Name	~{N}-[(1~{S})-1-(1-methylimidazol-4-yl)tetralin-5-yl]methanesulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)C)CCCC2c3cn(cn3)C
Canonical_SMILES	Cn1cnc(c1)[C@H]1CCCc2c1cccc2NS(=O)(=O)C
InChI	1/C15H19N3O2S/c1-18-9-15(16-10-18)13-7-3-6-12-11(13)5-4-8-14(12)17-21(2,19)20/h4-5,8-10,13,17H,3,6-7H2,1-2H3
InChI_3D	1S/C15H19N3O2S/c1-18-9-15(16-10-18)13-7-3-6-12-11(13)5-4-8-14(12)17-21(2,19)20/h4-5,8-10,13,17H,3,6-7H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:14,15,11,1,2,10,12,3,7,8,4,5,13,6,9,16,18,17,19,20,21/E:(19,20)/CRV:21.6/rA:40cCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d7;s5;s10;s11;s4s9s12;;;d8s9;s7s8s14;s6;;;s15s18d19d20;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s18;s8;/rC:-3.2855,-3.0459,0;-2.4535,-2.4812,0;-3.2182,-4.0494,0;-1.5536,-2.9298,0;-1.485,-3.9331,0;-2.3189,-4.488,0;;1.6196,0,0;.3065,-.9519,0;-.5868,-4.3729,0;.2487,-3.8147,0;.1801,-2.8113,0;-.724,-2.3663,0;.8057,1.5907,0;-2.4767,-7.6215,0;1.3079,-.9519,0;.8072,.5907,0;-2.2024,-6.2341,0;-3.5898,-5.9598,0;-3.864,-7.3472,0;-3.0332,-6.7906,0;-3.7349,-2.8267,0;-2.4869,-1.9823,0;-3.6331,-4.3284,0;-.4756,.1543,0;-.2408,-4.7338,0;-.8817,-4.7767,0;.7341,-3.6949,0;.4505,-4.2722,0;.3193,-2.3311,0;.6772,-2.8647,0;-1.0717,-2.007,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-2.8921,-7.8997,0;-2.0613,-7.3432,0;-2.1984,-8.0369,0;-1.7537,-6.4547,0;2.0953,.1539,0;
Duplicates	CHEMBL111584_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111584_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111584_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111584_s0_t1.sdf