CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102250_p7 (2403)

Formula C₁₈H₂₁N₄O₂

MW 325.39

InChIKey BUNPANXQBOTFPV-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 2.57

logP 3.4425

PSA 75.36

MR 97.2346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.78149

PM7_Total_Energy_ev -3822.40784

PM7_Electronic_Energy_ev -29539.42193

PM7_Dipole_Debye 18.77963

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.05

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 347.4

PM7_COSMO_Volue_cubic_ang 389.34

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 11.05

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -7.3125

PM7_Electronigativity_ev 7.3125

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 7.153532608695652

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)c4ccoc4

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1cocc1

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

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

AuxInfo 1/1/N:18,1,2,13,14,3,15,16,5,4,6,17,7,8,10,11,9,12,20,19,22,21,23,24/E:(4,5)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;d4;s8;s1d9;s2;s7;;;s13;s14;s8s13s14;;s9d11;s4s10;s15s16s18;s11s12;d12;s5s6;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;s21;/rC:.868,.5079,0;;-1.8313,-4.0045,0;3.2858,-.5036,0;-2.8094,-4.2124,0;-2.6443,-2.601,0;-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;-3.3148,-3.3491,0;.868,1.0079,0;-.4337,.2487,0;-1.4593,-4.3386,0;3.7858,-.5036,0;-3.0114,-4.6698,0;-2.7489,-2.1121,0;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 CHEMBL102250_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102250_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102250_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102250_p7.sdf

Formula	C₁₈H₂₁N₄O₂
MW	325.39
InChIKey	BUNPANXQBOTFPV-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	2.57
logP	3.4425
PSA	75.36
MR	97.2346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.78149
PM7_Total_Energy_ev	-3822.40784
PM7_Electronic_Energy_ev	-29539.42193
PM7_Dipole_Debye	18.77963
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.05
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	347.4
PM7_COSMO_Volue_cubic_ang	389.34
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	11.05
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-7.3125
PM7_Electronigativity_ev	7.3125
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	7.153532608695652
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]furan-3-carboxamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)c4ccoc4
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1cocc1
InChI	1/C18H20N4O2/c1-22-7-4-12(5-8-22)14-10-19-15-2-3-16(20-17(14)15)21-18(23)13-6-9-24-11-13/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,20,21,23)/p+1/fC18H21N4O2/h21-22H/q+1
InChI_3D	1S/C18H20N4O2/c1-22-7-4-12(5-8-22)14-10-19-15-2-3-16(20-17(14)15)21-18(23)13-6-9-24-11-13/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,20,21,23)/p+1
AuxInfo	1/1/N:18,1,2,13,14,3,15,16,5,4,6,17,7,8,10,11,9,12,20,19,22,21,23,24/E:(4,5)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;d4;s8;s1d9;s2;s7;;;s13;s14;s8s13s14;;s9d11;s4s10;s15s16s18;s11s12;d12;s5s6;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;s21;/rC:.868,.5079,0;;-1.8313,-4.0045,0;3.2858,-.5036,0;-2.8094,-4.2124,0;-2.6443,-2.601,0;-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;-3.3148,-3.3491,0;.868,1.0079,0;-.4337,.2487,0;-1.4593,-4.3386,0;3.7858,-.5036,0;-3.0114,-4.6698,0;-2.7489,-2.1121,0;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	CHEMBL102250_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102250_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102250_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102250_p7.sdf