CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101686_p7 (1810)

Formula C₂₁H₃₃N₄O

MW 357.52

InChIKey WXJVFUSXRRBQQK-RIIAUVFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 7

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 4.53

logP 4.8962

PSA 62.22

MR 113.909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.79948

PM7_Total_Energy_ev -4059.7121

PM7_Electronic_Energy_ev -33884.99316

PM7_Dipole_Debye 23.53752

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.103

PM7_LUMO_Energy_ev -3.574

PM7_COSMO_Area_square_ang 422.87

PM7_COSMO_Volue_cubic_ang 467.22

PM7_Electron_Affinity_ev 3.574

PM7_Ionization_Energy_ev 11.103

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -7.3385

PM7_Electronigativity_ev 7.3385

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 7.152820062425289

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

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

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

InChI 1/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)/p+1/fC21H33N4O/h23,25H/q+1

InChI_3D 1S/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)/p+1

AuxInfo 1/1/N:14,15,17,19,21,20,18,16,1,2,9,10,11,12,3,13,4,6,7,8,5,23,25,22,24,26/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14;s16;s17;s18;s19s20;s5d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;s24;/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;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;-6.9212,-6.0155,0;3.0287,-6.5103,0;-1.7292,-3.0082,0;-6.0559,-5.5143,0;-2.5946,-3.5094,0;-5.1905,-5.0131,0;-3.4599,-4.0107,0;-4.3252,-4.5119,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;.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;-6.6706,-6.4482,0;-7.1718,-5.5828,0;-7.3538,-6.2661,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-6.3065,-5.0816,0;-5.8053,-5.947,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-5.4411,-4.5804,0;-4.9399,-5.4457,0;-3.2093,-4.4433,0;-3.7105,-3.578,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL101686_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p7.sdf

Formula	C₂₁H₃₃N₄O
MW	357.52
InChIKey	WXJVFUSXRRBQQK-RIIAUVFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	7
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	4.53
logP	4.8962
PSA	62.22
MR	113.909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.79948
PM7_Total_Energy_ev	-4059.7121
PM7_Electronic_Energy_ev	-33884.99316
PM7_Dipole_Debye	23.53752
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.103
PM7_LUMO_Energy_ev	-3.574
PM7_COSMO_Area_square_ang	422.87
PM7_COSMO_Volue_cubic_ang	467.22
PM7_Electron_Affinity_ev	3.574
PM7_Ionization_Energy_ev	11.103
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-7.3385
PM7_Electronigativity_ev	7.3385
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	7.152820062425289
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]octanamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI	1/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)/p+1/fC21H33N4O/h23,25H/q+1
InChI_3D	1S/C21H32N4O/c1-3-4-5-6-7-8-20(26)23-19-10-9-18-21(24-19)17(15-22-18)16-11-13-25(2)14-12-16/h9-10,15-16,22H,3-8,11-14H2,1-2H3,(H,23,24,26)/p+1
AuxInfo	1/1/N:14,15,17,19,21,20,18,16,1,2,9,10,11,12,3,13,4,6,7,8,5,23,25,22,24,26/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14;s16;s17;s18;s19s20;s5d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;s24;/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;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;-6.9212,-6.0155,0;3.0287,-6.5103,0;-1.7292,-3.0082,0;-6.0559,-5.5143,0;-2.5946,-3.5094,0;-5.1905,-5.0131,0;-3.4599,-4.0107,0;-4.3252,-4.5119,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;.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;-6.6706,-6.4482,0;-7.1718,-5.5828,0;-7.3538,-6.2661,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-6.3065,-5.0816,0;-5.8053,-5.947,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-5.4411,-4.5804,0;-4.9399,-5.4457,0;-3.2093,-4.4433,0;-3.7105,-3.578,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL101686_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101686_p7.sdf