CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199181 (2542132)

Formula C₂₀H₂₆N₄O₄

MW 386.45

InChIKey HCAGPUCBXOMXJB-NPQUBYNZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.9812

PSA 113.32

MR 106.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.79748

PM7_Total_Energy_ev -4733.88771

PM7_Electronic_Energy_ev -35399.11464

PM7_Dipole_Debye 5.74861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 424.68

PM7_COSMO_Volue_cubic_ang 459.27

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.6720040973429353

OPENEYE_Name 8-(hydroxyamino)-8-oxo-~{N}-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)octanamide

SMILES c1cc(cc2c1nc3n(c2=O)CCCC3)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCC1

InChI 1/C20H26N4O4/c25-18(8-3-1-2-4-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-5-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)/f/h21,23H

InChI_3D 1S/C20H26N4O4/c25-18(8-3-1-2-4-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-5-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)

AuxInfo 1/1/N:19,20,17,18,12,13,11,15,16,2,1,14,3,6,4,5,8,9,10,7,23,21,24,22,26,27,25,28/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s9;s10;s15;s16;s17;s18s19;s5d8;s7s8s14;s6s9;s10;d7;d9;d10;s24;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s28;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;2.6012,1.5123,0;3.4738,-.0003,0;-1.732,1.0006,0;-7.8043,4.483,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;4.3415,1.5149,0;-2.5995,1.4981,0;-6.9369,3.9855,0;-3.467,1.9956,0;-6.0694,3.4881,0;-4.3344,2.4931,0;-5.2019,2.9906,0;2.6038,-.4989,0;3.4735,1.0078,0;-.8675,1.5031,0;-8.6689,3.9805,0;2.5985,2.5123,0;-1.7292,.0006,0;-7.8072,5.483,0;-9.5364,4.478,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;5.3869,1.4781,0;5.7078,.9214,0;4.019,1.897,0;4.6627,1.8981,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-6.6881,4.4193,0;-7.1856,3.5518,0;-3.7157,1.5618,0;-3.2182,2.4293,0;-5.8206,3.9218,0;-6.3181,3.0543,0;-4.5832,2.0593,0;-4.0857,2.9268,0;-4.9532,3.4243,0;-5.4507,2.5568,0;-.8689,2.0031,0;-8.6674,3.4805,0;-9.9687,4.2268,0;

Duplicates CHEMBL5199181

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199181.sdf

Formula	C₂₀H₂₆N₄O₄
MW	386.45
InChIKey	HCAGPUCBXOMXJB-NPQUBYNZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.9812
PSA	113.32
MR	106.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.79748
PM7_Total_Energy_ev	-4733.88771
PM7_Electronic_Energy_ev	-35399.11464
PM7_Dipole_Debye	5.74861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	424.68
PM7_COSMO_Volue_cubic_ang	459.27
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.6720040973429353
OPENEYE_Name	8-(hydroxyamino)-8-oxo-~{N}-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)octanamide
SMILES	c1cc(cc2c1nc3n(c2=O)CCCC3)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCC1
InChI	1/C20H26N4O4/c25-18(8-3-1-2-4-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-5-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)/f/h21,23H
InChI_3D	1S/C20H26N4O4/c25-18(8-3-1-2-4-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-5-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)
AuxInfo	1/1/N:19,20,17,18,12,13,11,15,16,2,1,14,3,6,4,5,8,9,10,7,23,21,24,22,26,27,25,28/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s9;s10;s15;s16;s17;s18s19;s5d8;s7s8s14;s6s9;s10;d7;d9;d10;s24;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s28;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;2.6012,1.5123,0;3.4738,-.0003,0;-1.732,1.0006,0;-7.8043,4.483,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;4.3415,1.5149,0;-2.5995,1.4981,0;-6.9369,3.9855,0;-3.467,1.9956,0;-6.0694,3.4881,0;-4.3344,2.4931,0;-5.2019,2.9906,0;2.6038,-.4989,0;3.4735,1.0078,0;-.8675,1.5031,0;-8.6689,3.9805,0;2.5985,2.5123,0;-1.7292,.0006,0;-7.8072,5.483,0;-9.5364,4.478,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;5.3869,1.4781,0;5.7078,.9214,0;4.019,1.897,0;4.6627,1.8981,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-6.6881,4.4193,0;-7.1856,3.5518,0;-3.7157,1.5618,0;-3.2182,2.4293,0;-5.8206,3.9218,0;-6.3181,3.0543,0;-4.5832,2.0593,0;-4.0857,2.9268,0;-4.9532,3.4243,0;-5.4507,2.5568,0;-.8689,2.0031,0;-8.6674,3.4805,0;-9.9687,4.2268,0;
Duplicates	CHEMBL5199181
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199181.sdf