CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109783_s0_p0 (10539)

Formula C₁₄H₁₉N₃O₃S

MW 309.38

InChIKey OQFCXJDXHCDLHX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 2.1035

PSA 99.17

MR 90.2014

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.63465

PM7_Total_Energy_ev -3597.02036

PM7_Electronic_Energy_ev -26754.37967

PM7_Dipole_Debye 4.36477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 302.99

PM7_COSMO_Volue_cubic_ang 351.49

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.2512945790080736

OPENEYE_Name ~{N}-[(1~{S})-1-(4,5-dihydro-1~{H}-imidazol-2-yl)-6-hydroxy-tetralin-5-yl]methanesulfonamide

SMILES c1cc(c(c2c1C(CCC2)C3=NCCN3)NS(=O)(=O)C)O

Canonical_SMILES Oc1ccc2c(c1NS(=O)(=O)C)CCC[C@@H]2C1=NCCN1

InChI 1/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/t11-/m0/s1

AuxInfo 1/1/N:14,9,8,10,1,2,11,12,3,4,13,6,5,7,15,16,17,20,18,19,21/E:(7,8)(15,16)(19,20)/F:14,9,8,10,1,2,12,11,3,4,13,6,5,7,16,15,17,20,18,19,21/E:(19,20)/CRV:21.6/rA:40cCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s4;s8;s9;;s11;s3s7s10;;d7s11;s7s12;s5;;;s6;s14s17d18d19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s20;/rC:2.9125,2.8673,0;3.7083,3.4819,0;3.0584,1.8724,0;3.9905,1.4946,0;4.7775,2.1142,0;4.6409,3.1054,0;1.3131,.9519,0;4.1286,.5042,0;3.3378,-.1158,0;2.4058,.2619,0;;-.3065,.9519,0;2.2646,1.2597,0;7.2803,2.9722,0;1.0014,0,0;.5007,1.5426,0;5.7049,1.7401,0;7.1087,1.5685,0;5.8765,3.1439,0;6.0212,4.1811,0;6.4926,2.3562,0;2.4489,3.0545,0;3.6401,3.9772,0;4.3637,.0629,0;4.6041,.6586,0;3.0728,-.5398,0;3.7097,-.4501,0;1.9061,.2792,0;2.3016,-.2271,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.0314,1.702,0;7.5883,2.5784,0;6.9722,3.3661,0;7.6741,3.2803,0;.4999,2.0426,0;5.7748,1.245,0;5.9522,4.6763,0;

Duplicates CHEMBL109783_s0_p0;CHEMBL133451_p0;CHEMBL336161_p0;CHEMBL2261346_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p0.sdf

Formula	C₁₄H₁₉N₃O₃S
MW	309.38
InChIKey	OQFCXJDXHCDLHX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	2.1035
PSA	99.17
MR	90.2014
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.63465
PM7_Total_Energy_ev	-3597.02036
PM7_Electronic_Energy_ev	-26754.37967
PM7_Dipole_Debye	4.36477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	302.99
PM7_COSMO_Volue_cubic_ang	351.49
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.2512945790080736
OPENEYE_Name	~{N}-[(1~{S})-1-(4,5-dihydro-1~{H}-imidazol-2-yl)-6-hydroxy-tetralin-5-yl]methanesulfonamide
SMILES	c1cc(c(c2c1C(CCC2)C3=NCCN3)NS(=O)(=O)C)O
Canonical_SMILES	Oc1ccc2c(c1NS(=O)(=O)C)CCC[C@@H]2C1=NCCN1
InChI	1/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/t11-/m0/s1
AuxInfo	1/1/N:14,9,8,10,1,2,11,12,3,4,13,6,5,7,15,16,17,20,18,19,21/E:(7,8)(15,16)(19,20)/F:14,9,8,10,1,2,12,11,3,4,13,6,5,7,16,15,17,20,18,19,21/E:(19,20)/CRV:21.6/rA:40cCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s4;s8;s9;;s11;s3s7s10;;d7s11;s7s12;s5;;;s6;s14s17d18d19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s20;/rC:2.9125,2.8673,0;3.7083,3.4819,0;3.0584,1.8724,0;3.9905,1.4946,0;4.7775,2.1142,0;4.6409,3.1054,0;1.3131,.9519,0;4.1286,.5042,0;3.3378,-.1158,0;2.4058,.2619,0;;-.3065,.9519,0;2.2646,1.2597,0;7.2803,2.9722,0;1.0014,0,0;.5007,1.5426,0;5.7049,1.7401,0;7.1087,1.5685,0;5.8765,3.1439,0;6.0212,4.1811,0;6.4926,2.3562,0;2.4489,3.0545,0;3.6401,3.9772,0;4.3637,.0629,0;4.6041,.6586,0;3.0728,-.5398,0;3.7097,-.4501,0;1.9061,.2792,0;2.3016,-.2271,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.0314,1.702,0;7.5883,2.5784,0;6.9722,3.3661,0;7.6741,3.2803,0;.4999,2.0426,0;5.7748,1.245,0;5.9522,4.6763,0;
Duplicates	CHEMBL109783_s0_p0;CHEMBL133451_p0;CHEMBL336161_p0;CHEMBL2261346_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p0.sdf