CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104720_p0 (4913)

Formula C₁₇H₂₂N₄O

MW 298.39

InChIKey LVNGFTRMMWFHRF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.7315

PSA 61.02

MR 91.6044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.14318

PM7_Total_Energy_ev -3424.05354

PM7_Electronic_Energy_ev -26346.69256

PM7_Dipole_Debye 4.05106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 332.53

PM7_COSMO_Volue_cubic_ang 370.78

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 2.502061345646438

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

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)C4CC4

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)C1CC1

InChI 1/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)/f/h20H

InChI_3D 1S/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)

AuxInfo 1/1/N:17,9,10,1,2,11,12,13,14,3,15,16,4,6,7,5,8,19,18,21,20,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s9;;;s11;s12;s4s11s12;s8s9s10;;s5d7;s3s6;s13s14s17;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s21;/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;-.8639,-2.507,0;-1.3859,-3.9495,0;-2.3711,-3.7775,0;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;-1.7292,-3.0082,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;-1.3852,-4.4495,0;-.8936,-3.8621,0;-2.8047,-3.5286,0;-2.5411,-4.2478,0;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;-2.0515,-2.6259,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL104720_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p0.sdf

Formula	C₁₇H₂₂N₄O
MW	298.39
InChIKey	LVNGFTRMMWFHRF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.7315
PSA	61.02
MR	91.6044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.14318
PM7_Total_Energy_ev	-3424.05354
PM7_Electronic_Energy_ev	-26346.69256
PM7_Dipole_Debye	4.05106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	332.53
PM7_COSMO_Volue_cubic_ang	370.78
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	2.502061345646438
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)C4CC4
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)C1CC1
InChI	1/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)/f/h20H
InChI_3D	1S/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)
AuxInfo	1/1/N:17,9,10,1,2,11,12,13,14,3,15,16,4,6,7,5,8,19,18,21,20,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s9;;;s11;s12;s4s11s12;s8s9s10;;s5d7;s3s6;s13s14s17;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s21;/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;-.8639,-2.507,0;-1.3859,-3.9495,0;-2.3711,-3.7775,0;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;-1.7292,-3.0082,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;-1.3852,-4.4495,0;-.8936,-3.8621,0;-2.8047,-3.5286,0;-2.5411,-4.2478,0;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;-2.0515,-2.6259,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL104720_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p0.sdf