CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105743_p7 (5959)

Formula C₂₀H₂₃N₄O

MW 335.43

InChIKey DNVFWFHVRZWNQC-YCYAZOAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.8495

PSA 62.22

MR 104.969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.44569

PM7_Total_Energy_ev -3800.52239

PM7_Electronic_Energy_ev -30724.39739

PM7_Dipole_Debye 19.39517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.096

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 365.11

PM7_COSMO_Volue_cubic_ang 411.32

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 11.096

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -7.329

PM7_Electronigativity_ev 7.329

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 7.129578046190603

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

SMILES c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C

Canonical_SMILES O=C(c1ccccc1)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C

InChI 1/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)/p+1/fC20H23N4O/h23-24H/q+1

InChI_3D 1S/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)/p+1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,15,16,17,18,8,19,9,10,12,13,11,14,22,21,24,23,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;d8;s10;s6d11;s7;s9;;;s15;s16;s10s15s16;;s11d13;s8s12;s17s18s20;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-3.4689,-4.0159,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;.868,.5079,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;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;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-3.9016,-4.2665,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-2.6055,-2.012,0;-1.3011,-4.264,0;.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;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL105743_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p7.sdf

Formula	C₂₀H₂₃N₄O
MW	335.43
InChIKey	DNVFWFHVRZWNQC-YCYAZOAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.8495
PSA	62.22
MR	104.969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.44569
PM7_Total_Energy_ev	-3800.52239
PM7_Electronic_Energy_ev	-30724.39739
PM7_Dipole_Debye	19.39517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.096
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	365.11
PM7_COSMO_Volue_cubic_ang	411.32
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	11.096
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-7.329
PM7_Electronigativity_ev	7.329
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	7.129578046190603
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C
Canonical_SMILES	O=C(c1ccccc1)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI	1/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)/p+1/fC20H23N4O/h23-24H/q+1
InChI_3D	1S/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)/p+1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,15,16,17,18,8,19,9,10,12,13,11,14,22,21,24,23,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;d8;s10;s6d11;s7;s9;;;s15;s16;s10s15s16;;s11d13;s8s12;s17s18s20;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-3.4689,-4.0159,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;.868,.5079,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;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;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-3.9016,-4.2665,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-2.6055,-2.012,0;-1.3011,-4.264,0;.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;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105743_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105743_p7.sdf