CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190651_p7 (2532901)

Formula C₁₅H₁₈N₃O₂

MW 272.33

InChIKey CEPPOYASQJVNOB-VEAHASHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 2.0822

PSA 78.57

MR 83.6748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.95563

PM7_Total_Energy_ev -3228.5113

PM7_Electronic_Energy_ev -22665.99667

PM7_Dipole_Debye 24.52958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.887

PM7_LUMO_Energy_ev -3.933

PM7_COSMO_Area_square_ang 294.22

PM7_COSMO_Volue_cubic_ang 323.71

PM7_Electron_Affinity_ev 3.933

PM7_Ionization_Energy_ev 10.887

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -7.41

PM7_Electronigativity_ev 7.41

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 7.895901639344262

OPENEYE_Name (3~{S})-~{N}-(1-oxo-2~{H}-isoquinolin-5-yl)piperidin-1-ium-3-carboxamide

SMILES c1cc2c(c(c1)NC(=O)C3CCC[NH2+]C3)cc[nH]c2=O

Canonical_SMILES O=C([C@H]1CCC[NH2+]C1)Nc1cccc2c1cc[nH]c2=O

InChI 1/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/p+1/fC15H18N3O2/h16-18H/q+1

InChI_3D 1S/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/p+1/t10-/m0/s1

AuxInfo 1/1/N:1,11,12,2,3,7,13,8,14,15,5,4,6,10,9,17,16,18,20,19/F:m/rA:38cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4;;;s11;s11;;s10s12s14;s8s9;s13s14;s6s10;d9;d10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s17;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.0063,-2.0002,0;-.2896,-5.4595,0;.3494,-4.6902,0;-1.2799,-5.2869,0;-.9821,-3.5777,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.6312,-4.3452,0;.8718,-1.4993,0;2.6154,2.5125,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;.1444,-5.7078,0;-.4592,-5.9298,0;.7821,-4.4398,0;.6719,-5.0723,0;-1.2779,-5.7869,0;-1.7718,-5.3767,0;-1.4147,-3.3269,0;-.8112,-3.1078,0;.5005,-3.6633,0;3.9191,1.2491,0;-2.0632,-4.5969,0;1.305,-1.7488,0;-1.9526,-3.9622,0;

Duplicates CHEMBL5190651_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p7.sdf

Formula	C₁₅H₁₈N₃O₂
MW	272.33
InChIKey	CEPPOYASQJVNOB-VEAHASHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	2.0822
PSA	78.57
MR	83.6748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.95563
PM7_Total_Energy_ev	-3228.5113
PM7_Electronic_Energy_ev	-22665.99667
PM7_Dipole_Debye	24.52958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.887
PM7_LUMO_Energy_ev	-3.933
PM7_COSMO_Area_square_ang	294.22
PM7_COSMO_Volue_cubic_ang	323.71
PM7_Electron_Affinity_ev	3.933
PM7_Ionization_Energy_ev	10.887
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-7.41
PM7_Electronigativity_ev	7.41
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	7.895901639344262
OPENEYE_Name	(3~{S})-~{N}-(1-oxo-2~{H}-isoquinolin-5-yl)piperidin-1-ium-3-carboxamide
SMILES	c1cc2c(c(c1)NC(=O)C3CCC[NH2+]C3)cc[nH]c2=O
Canonical_SMILES	O=C([C@H]1CCC[NH2+]C1)Nc1cccc2c1cc[nH]c2=O
InChI	1/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/p+1/fC15H18N3O2/h16-18H/q+1
InChI_3D	1S/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/p+1/t10-/m0/s1
AuxInfo	1/1/N:1,11,12,2,3,7,13,8,14,15,5,4,6,10,9,17,16,18,20,19/F:m/rA:38cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4;;;s11;s11;;s10s12s14;s8s9;s13s14;s6s10;d9;d10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s17;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.0063,-2.0002,0;-.2896,-5.4595,0;.3494,-4.6902,0;-1.2799,-5.2869,0;-.9821,-3.5777,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.6312,-4.3452,0;.8718,-1.4993,0;2.6154,2.5125,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;.1444,-5.7078,0;-.4592,-5.9298,0;.7821,-4.4398,0;.6719,-5.0723,0;-1.2779,-5.7869,0;-1.7718,-5.3767,0;-1.4147,-3.3269,0;-.8112,-3.1078,0;.5005,-3.6633,0;3.9191,1.2491,0;-2.0632,-4.5969,0;1.305,-1.7488,0;-1.9526,-3.9622,0;
Duplicates	CHEMBL5190651_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p7.sdf