CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105556_p0 (5751)

Formula C₁₄H₁₉N₃O₃S

MW 309.38

InChIKey XCVHMFKWHHDTMW-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 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.7292

PSA 83.67

MR 85.2477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.07354

PM7_Total_Energy_ev -3596.55191

PM7_Electronic_Energy_ev -26719.04513

PM7_Dipole_Debye 5.99468

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 306.63

PM7_COSMO_Volue_cubic_ang 353.06

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 2.5962672367717796

OPENEYE_Name [3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)OS(=O)(=O)C

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)OS(=O)(=O)C

InChI 1/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3

InChI_3D 1S/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,17,18,19,20,21/E:(5,6)(7,8)(18,19)/CRV:21.6/rA:40nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;;;s7;s14d18d19s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;-2.5129,-2.8843,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-1.5115,-3.8829,0;-.5129,-2.8815,0;-1.5143,-1.8829,0;-1.5129,-2.8829,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;2.8483,.7865,0;

Duplicates CHEMBL105556_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p0.sdf

Formula	C₁₄H₁₉N₃O₃S
MW	309.38
InChIKey	XCVHMFKWHHDTMW-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	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.7292
PSA	83.67
MR	85.2477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.07354
PM7_Total_Energy_ev	-3596.55191
PM7_Electronic_Energy_ev	-26719.04513
PM7_Dipole_Debye	5.99468
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	306.63
PM7_COSMO_Volue_cubic_ang	353.06
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	2.5962672367717796
OPENEYE_Name	[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)OS(=O)(=O)C
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)OS(=O)(=O)C
InChI	1/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3
InChI_3D	1S/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,17,18,19,20,21/E:(5,6)(7,8)(18,19)/CRV:21.6/rA:40nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;;;s7;s14d18d19s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;-2.5129,-2.8843,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-1.5115,-3.8829,0;-.5129,-2.8815,0;-1.5143,-1.8829,0;-1.5129,-2.8829,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;2.8483,.7865,0;
Duplicates	CHEMBL105556_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p0.sdf