CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104374_p0 (4543)

Formula C₁₄H₁₉N₃O

MW 245.32

InChIKey QKCLEYVZSSGGTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.3186

PSA 41.15

MR 76.2837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.06474

PM7_Total_Energy_ev -2829.07694

PM7_Electronic_Energy_ev -20237.58529

PM7_Dipole_Debye 4.32092

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 272.84

PM7_COSMO_Volue_cubic_ang 305.96

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.433693262854998

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

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)OC

Canonical_SMILES COc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C

InChI 1/C14H19N3O/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(18-2)16-14(11)12/h3-4,9-10,15H,5-8H2,1-2H3

InChI_3D 1S/C14H19N3O/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(18-2)16-14(11)12/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/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;s7s14;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;-1.732,-1.0082,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.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;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;2.8483,.7865,0;

Duplicates CHEMBL104374_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p0.sdf

Formula	C₁₄H₁₉N₃O
MW	245.32
InChIKey	QKCLEYVZSSGGTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.3186
PSA	41.15
MR	76.2837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.06474
PM7_Total_Energy_ev	-2829.07694
PM7_Electronic_Energy_ev	-20237.58529
PM7_Dipole_Debye	4.32092
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	272.84
PM7_COSMO_Volue_cubic_ang	305.96
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.433693262854998
OPENEYE_Name	5-methoxy-3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridine
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)OC
Canonical_SMILES	COc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C
InChI	1/C14H19N3O/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(18-2)16-14(11)12/h3-4,9-10,15H,5-8H2,1-2H3
InChI_3D	1S/C14H19N3O/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(18-2)16-14(11)12/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/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;s7s14;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;-1.732,-1.0082,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.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;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;2.8483,.7865,0;
Duplicates	CHEMBL104374_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p0.sdf