CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104374_p7 (4544)

Formula C₁₄H₂₀N₃O

MW 246.33

InChIKey QKCLEYVZSSGGTD-WGSWUQSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.5328

PSA 42.35

MR 77.2464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.66844

PM7_Total_Energy_ev -2836.66542

PM7_Electronic_Energy_ev -20655.18475

PM7_Dipole_Debye 12.47119

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.321

PM7_LUMO_Energy_ev -3.579

PM7_COSMO_Area_square_ang 274.31

PM7_COSMO_Volue_cubic_ang 311.75

PM7_Electron_Affinity_ev 3.579

PM7_Ionization_Energy_ev 11.321

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.45

PM7_Electronigativity_ev 7.45

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 7.1690131748902095

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)OC

Canonical_SMILES COc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](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/p+1/fC14H20N3O/h17H/q+1

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/p+1

AuxInfo 1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,17,18/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/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;s17;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-1.732,-1.0082,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;2.8483,.7865,0;2.0414,-5.0818,0;

Duplicates CHEMBL104374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p7.sdf

Formula	C₁₄H₂₀N₃O
MW	246.33
InChIKey	QKCLEYVZSSGGTD-WGSWUQSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.5328
PSA	42.35
MR	77.2464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.66844
PM7_Total_Energy_ev	-2836.66542
PM7_Electronic_Energy_ev	-20655.18475
PM7_Dipole_Debye	12.47119
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.321
PM7_LUMO_Energy_ev	-3.579
PM7_COSMO_Area_square_ang	274.31
PM7_COSMO_Volue_cubic_ang	311.75
PM7_Electron_Affinity_ev	3.579
PM7_Ionization_Energy_ev	11.321
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.45
PM7_Electronigativity_ev	7.45
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	7.1690131748902095
OPENEYE_Name	5-methoxy-3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridine
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)OC
Canonical_SMILES	COc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](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/p+1/fC14H20N3O/h17H/q+1
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/p+1
AuxInfo	1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,17,18/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/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;s17;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-1.732,-1.0082,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;2.8483,.7865,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104374_p7.sdf