CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105091_p7 (5291)

Formula C₁₈H₂₁N₄O₂

MW 325.39

InChIKey YLMDJSLIPJEWKV-MHZXVXRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.4425

PSA 75.36

MR 97.2346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.39655

PM7_Total_Energy_ev -3822.31875

PM7_Electronic_Energy_ev -29763.01866

PM7_Dipole_Debye 18.34831

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.07

PM7_LUMO_Energy_ev -3.532

PM7_COSMO_Area_square_ang 346.63

PM7_COSMO_Volue_cubic_ang 388.69

PM7_Electron_Affinity_ev 3.532

PM7_Ionization_Energy_ev 11.07

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 7.071451446006899

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

SMILES c1cc(oc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccco1

InChI 1/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)/p+1/fC18H21N4O2/h21-22H/q+1

InChI_3D 1S/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)/p+1

AuxInfo 1/1/N:18,1,3,2,4,13,14,15,16,6,5,17,7,9,10,11,8,12,20,19,22,21,23,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;d1;d5;s7;s2d8;d3;s4;s10;;;s13;s14;s7s13s14;;s8d11;s5s9;s15s16s18;s11s12;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;s21;/rC:-2.8126,-4.2153,0;.868,.5079,0;-1.8335,-4.0043,0;;3.2858,-.5036,0;-3.3127,-3.3494,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;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;-2.648,-2.6018,0;-3.0153,-4.6724,0;.868,1.0079,0;-1.4614,-4.3383,0;-.4337,.2487,0;3.7858,-.5036,0;-3.8101,-3.2988,0;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 CHEMBL105091_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p7.sdf

Formula	C₁₈H₂₁N₄O₂
MW	325.39
InChIKey	YLMDJSLIPJEWKV-MHZXVXRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.4425
PSA	75.36
MR	97.2346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.39655
PM7_Total_Energy_ev	-3822.31875
PM7_Electronic_Energy_ev	-29763.01866
PM7_Dipole_Debye	18.34831
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.07
PM7_LUMO_Energy_ev	-3.532
PM7_COSMO_Area_square_ang	346.63
PM7_COSMO_Volue_cubic_ang	388.69
PM7_Electron_Affinity_ev	3.532
PM7_Ionization_Energy_ev	11.07
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	7.071451446006899
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccco1
InChI	1/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)/p+1/fC18H21N4O2/h21-22H/q+1
InChI_3D	1S/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)/p+1
AuxInfo	1/1/N:18,1,3,2,4,13,14,15,16,6,5,17,7,9,10,11,8,12,20,19,22,21,23,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;d1;d5;s7;s2d8;d3;s4;s10;;;s13;s14;s7s13s14;;s8d11;s5s9;s15s16s18;s11s12;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;s21;/rC:-2.8126,-4.2153,0;.868,.5079,0;-1.8335,-4.0043,0;;3.2858,-.5036,0;-3.3127,-3.3494,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;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;-2.648,-2.6018,0;-3.0153,-4.6724,0;.868,1.0079,0;-1.4614,-4.3383,0;-.4337,.2487,0;3.7858,-.5036,0;-3.8101,-3.2988,0;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	CHEMBL105091_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105091_p7.sdf