CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185000_p7 (2526754)

Formula C₂₀H₂₆N₅O₃

MW 384.46

InChIKey HDBIRBUHIXXLDF-RCDVYFRKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.69208

PSA 124.77

MR 107.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.23459

PM7_Total_Energy_ev -4617.1641

PM7_Electronic_Energy_ev -37012.55777

PM7_Dipole_Debye 28.08391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.238

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 420.86

PM7_COSMO_Volue_cubic_ang 480.03

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 11.238

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -7.4695

PM7_Electronigativity_ev 7.4695

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 7.402604517712618

OPENEYE_Name [(1~{S})-1-[[3-cyano-5-[2-(methoxycarbonylamino)-4-pyridyl]-2-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium

SMILES C(#N)c1cc(cnc1OCC(C)(CC(C)C)[NH3+])c2ccnc(c2)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nccc(c1)c1cnc(c(c1)C#N)OC[C@](CC(C)C)([NH3+])C

InChI 1/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/p+1/fC20H26N5O3/h22,25H/q+1

InChI_3D 1S/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/p+1/t20-/m0/s1

AuxInfo 1/1/N:13,14,15,16,2,5,3,4,17,1,6,18,19,8,7,9,10,11,12,20,21,24,22,23,25,26,28,27/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;;s1d3;s2d4;s3d6s8;s4;s7;;;;;;;;s13s14s17;s15s17s18;t1;s5d10;s6d11;s20;s10s12;d12;s11s18;s12s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s24;s25;s24;/rC:1.7372,-2.9988,0;-.8675,.4975,0;.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;-.8698,-1.5039,0;.8697,-2.5013,0;;0,-1,0;.8675,1.5027,0;-.0001,-3.0052,0;2.5995,1.4976,0;-3.9515,-5.9066,0;-4.3115,-7.2742,0;-2.2239,-4.8989,0;4.3316,1.4925,0;-2.5839,-6.2666,0;-.8562,-5.2589,0;-3.4477,-6.7704,0;-1.72,-5.7628,0;2.6046,-3.4963,0;0,2.0104,0;-.8743,-2.509,0;-1.2162,-6.6266,0;1.735,2.0001,0;2.5966,.4976,0;.0076,-4.7551,0;3.467,1.995,0;-1.3001,.2469,0;1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.3024,-1.2532,0;-3.5196,-5.6546,0;-4.3834,-6.1585,0;-4.2034,-5.4746,0;-4.5634,-6.8423,0;-4.0596,-7.7061,0;-4.7434,-7.5261,0;-1.7919,-4.647,0;-2.6558,-5.1508,0;-2.4758,-4.467,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.332,-6.6985,0;-2.8358,-5.8347,0;-.6043,-5.6909,0;-1.1081,-4.827,0;-3.1958,-7.2023,0;-1.6481,-6.8785,0;-.7843,-6.3747,0;1.7365,2.5001,0;-.9643,-7.0585,0;

Duplicates CHEMBL5185000_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p7.sdf

Formula	C₂₀H₂₆N₅O₃
MW	384.46
InChIKey	HDBIRBUHIXXLDF-RCDVYFRKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.69208
PSA	124.77
MR	107.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.23459
PM7_Total_Energy_ev	-4617.1641
PM7_Electronic_Energy_ev	-37012.55777
PM7_Dipole_Debye	28.08391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.238
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	420.86
PM7_COSMO_Volue_cubic_ang	480.03
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	11.238
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-7.4695
PM7_Electronigativity_ev	7.4695
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	7.402604517712618
OPENEYE_Name	[(1~{S})-1-[[3-cyano-5-[2-(methoxycarbonylamino)-4-pyridyl]-2-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium
SMILES	C(#N)c1cc(cnc1OCC(C)(CC(C)C)[NH3+])c2ccnc(c2)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1cnc(c(c1)C#N)OC[C@](CC(C)C)([NH3+])C
InChI	1/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/p+1/fC20H26N5O3/h22,25H/q+1
InChI_3D	1S/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/p+1/t20-/m0/s1
AuxInfo	1/1/N:13,14,15,16,2,5,3,4,17,1,6,18,19,8,7,9,10,11,12,20,21,24,22,23,25,26,28,27/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;;s1d3;s2d4;s3d6s8;s4;s7;;;;;;;;s13s14s17;s15s17s18;t1;s5d10;s6d11;s20;s10s12;d12;s11s18;s12s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s24;s25;s24;/rC:1.7372,-2.9988,0;-.8675,.4975,0;.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;-.8698,-1.5039,0;.8697,-2.5013,0;;0,-1,0;.8675,1.5027,0;-.0001,-3.0052,0;2.5995,1.4976,0;-3.9515,-5.9066,0;-4.3115,-7.2742,0;-2.2239,-4.8989,0;4.3316,1.4925,0;-2.5839,-6.2666,0;-.8562,-5.2589,0;-3.4477,-6.7704,0;-1.72,-5.7628,0;2.6046,-3.4963,0;0,2.0104,0;-.8743,-2.509,0;-1.2162,-6.6266,0;1.735,2.0001,0;2.5966,.4976,0;.0076,-4.7551,0;3.467,1.995,0;-1.3001,.2469,0;1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.3024,-1.2532,0;-3.5196,-5.6546,0;-4.3834,-6.1585,0;-4.2034,-5.4746,0;-4.5634,-6.8423,0;-4.0596,-7.7061,0;-4.7434,-7.5261,0;-1.7919,-4.647,0;-2.6558,-5.1508,0;-2.4758,-4.467,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.332,-6.6985,0;-2.8358,-5.8347,0;-.6043,-5.6909,0;-1.1081,-4.827,0;-3.1958,-7.2023,0;-1.6481,-6.8785,0;-.7843,-6.3747,0;1.7365,2.5001,0;-.9643,-7.0585,0;
Duplicates	CHEMBL5185000_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185000_p7.sdf