CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105025_p7 (5230)

Formula C₂₁H₂₅N₄O

MW 349.45

InChIKey WSZSOPNGNAEERM-VOVINFJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

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 3.57

logP 4.1579

PSA 62.22

MR 109.935

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.31511

PM7_Total_Energy_ev -3950.67639

PM7_Electronic_Energy_ev -33023.32491

PM7_Dipole_Debye 19.93268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.077

PM7_LUMO_Energy_ev -3.547

PM7_COSMO_Area_square_ang 380.17

PM7_COSMO_Volue_cubic_ang 432.18

PM7_Electron_Affinity_ev 3.547

PM7_Ionization_Energy_ev 11.077

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -7.312

PM7_Electronigativity_ev 7.312

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 7.1003112881806105

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1C

InChI 1/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)/p+1/fC21H25N4O/h24-25H/q+1

InChI_3D 1S/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)/p+1

AuxInfo 1/1/N:20,21,2,1,4,3,5,6,15,16,17,18,7,10,19,8,9,12,13,11,14,23,22,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7;d4s8;s9;s5d11;s6;s8;;;s15;s16;s9s15s16;s10;;s11d13;s7s12;s17s18s21;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s25;s24;/rC:-4.9815,-1.8826,0;-4.9859,-2.8826,0;-4.1161,-1.3814,0;-4.1162,-3.3866,0;.868,.5079,0;;3.2858,-.5036,0;-3.2464,-1.8854,0;2.6938,-1.3184,0;-3.242,-2.8905,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-1.732,-1.0082,0;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;-2.3767,-3.3918,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7335,-.0082,0;-5.4141,-1.6319,0;-5.4197,-3.1313,0;-4.1161,-.8814,0;-4.1184,-3.8866,0;.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;-2.6274,-3.8245,0;-2.1261,-2.9592,0;-1.9441,-3.6425,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-.8646,-2.007,0;2.0414,-5.0818,0;

Duplicates CHEMBL105025_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p7.sdf

Formula	C₂₁H₂₅N₄O
MW	349.45
InChIKey	WSZSOPNGNAEERM-VOVINFJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
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	3.57
logP	4.1579
PSA	62.22
MR	109.935
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.31511
PM7_Total_Energy_ev	-3950.67639
PM7_Electronic_Energy_ev	-33023.32491
PM7_Dipole_Debye	19.93268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.077
PM7_LUMO_Energy_ev	-3.547
PM7_COSMO_Area_square_ang	380.17
PM7_COSMO_Volue_cubic_ang	432.18
PM7_Electron_Affinity_ev	3.547
PM7_Ionization_Energy_ev	11.077
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-7.312
PM7_Electronigativity_ev	7.312
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	7.1003112881806105
OPENEYE_Name	2-methyl-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1C
InChI	1/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)/p+1/fC21H25N4O/h24-25H/q+1
InChI_3D	1S/C21H24N4O/c1-14-5-3-4-6-16(14)21(26)24-19-8-7-18-20(23-19)17(13-22-18)15-9-11-25(2)12-10-15/h3-8,13,15,22H,9-12H2,1-2H3,(H,23,24,26)/p+1
AuxInfo	1/1/N:20,21,2,1,4,3,5,6,15,16,17,18,7,10,19,8,9,12,13,11,14,23,22,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7;d4s8;s9;s5d11;s6;s8;;;s15;s16;s9s15s16;s10;;s11d13;s7s12;s17s18s21;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s25;s24;/rC:-4.9815,-1.8826,0;-4.9859,-2.8826,0;-4.1161,-1.3814,0;-4.1162,-3.3866,0;.868,.5079,0;;3.2858,-.5036,0;-3.2464,-1.8854,0;2.6938,-1.3184,0;-3.242,-2.8905,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-1.732,-1.0082,0;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;-2.3767,-3.3918,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7335,-.0082,0;-5.4141,-1.6319,0;-5.4197,-3.1313,0;-4.1161,-.8814,0;-4.1184,-3.8866,0;.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;-2.6274,-3.8245,0;-2.1261,-2.9592,0;-1.9441,-3.6425,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-.8646,-2.007,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105025_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105025_p7.sdf