CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198535 (2541458)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey XYWPUCNKFPHCNG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.884

PSA 69.04

MR 101.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.71092

PM7_Total_Energy_ev -4143.02564

PM7_Electronic_Energy_ev -34387.24356

PM7_Dipole_Debye 0.96303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 381.13

PM7_COSMO_Volue_cubic_ang 430.92

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.686275484388498

OPENEYE_Name isopropyl 13-(cyclopentylamino)-6,12,14-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate

SMILES c1cc(n2c1-c3c(cnc(n3)NC4CCCC4)CCC2)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)c1ccc2n1CCCc1c2nc(nc1)NC1CCCC1)C

InChI 1/C20H26N4O2/c1-13(2)26-19(25)17-10-9-16-18-14(6-5-11-24(16)17)12-21-20(23-18)22-15-7-3-4-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C20H26N4O2/c1-13(2)26-19(25)17-10-9-16-18-14(6-5-11-24(16)17)12-21-20(23-18)22-15-7-3-4-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:18,19,12,13,11,10,14,15,1,2,16,3,20,4,17,6,7,5,9,8,21,24,22,23,25,26/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;s10;;s12;s12;s13;s11;s14s15;;;s18s19;s3d8;d5s8;s6s7s16;s8s17;d9;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:-3.2205,3.7024,0;-3.2348,4.7023,0;-5.4381,1.0115,0;-5.333,2.006,0;-4.4192,2.4122,0;-4.167,3.3798,0;-4.1902,4.9977,0;-3.7157,.8294,0;-4.5128,5.9442,0;-6.2203,2.4672,0;-6.4129,3.4485,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-5.7659,4.2109,0;-1.3079,.9519,0;-4.8699,7.4072,0;-6.763,6.762,0;-5.8164,7.0846,0;-4.6295,.4232,0;-3.6105,1.8239,0;-4.7663,4.1803,0;-2.9071,.2411,0;-3.8544,6.6969,0;-5.4938,6.1381,0;-2.8118,3.4144,0;-2.8345,5.002,0;-5.895,.8085,0;-6.3464,1.9834,0;-6.7201,2.4825,0;-6.8698,3.2454,0;-6.7126,3.8487,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-6.2095,4.4415,0;-5.6398,4.6947,0;-1.5585,1.3846,0;-5.0312,7.8805,0;-4.7086,6.934,0;-4.3967,7.5686,0;-6.6017,6.2888,0;-6.9243,7.2353,0;-7.2362,6.6007,0;-5.9778,7.5579,0;-2.9596,-.2561,0;

Duplicates CHEMBL5198535

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198535.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198535.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198535.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	XYWPUCNKFPHCNG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.884
PSA	69.04
MR	101.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.71092
PM7_Total_Energy_ev	-4143.02564
PM7_Electronic_Energy_ev	-34387.24356
PM7_Dipole_Debye	0.96303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	381.13
PM7_COSMO_Volue_cubic_ang	430.92
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.686275484388498
OPENEYE_Name	isopropyl 13-(cyclopentylamino)-6,12,14-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate
SMILES	c1cc(n2c1-c3c(cnc(n3)NC4CCCC4)CCC2)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1ccc2n1CCCc1c2nc(nc1)NC1CCCC1)C
InChI	1/C20H26N4O2/c1-13(2)26-19(25)17-10-9-16-18-14(6-5-11-24(16)17)12-21-20(23-18)22-15-7-3-4-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C20H26N4O2/c1-13(2)26-19(25)17-10-9-16-18-14(6-5-11-24(16)17)12-21-20(23-18)22-15-7-3-4-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:18,19,12,13,11,10,14,15,1,2,16,3,20,4,17,6,7,5,9,8,21,24,22,23,25,26/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;s10;;s12;s12;s13;s11;s14s15;;;s18s19;s3d8;d5s8;s6s7s16;s8s17;d9;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:-3.2205,3.7024,0;-3.2348,4.7023,0;-5.4381,1.0115,0;-5.333,2.006,0;-4.4192,2.4122,0;-4.167,3.3798,0;-4.1902,4.9977,0;-3.7157,.8294,0;-4.5128,5.9442,0;-6.2203,2.4672,0;-6.4129,3.4485,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-5.7659,4.2109,0;-1.3079,.9519,0;-4.8699,7.4072,0;-6.763,6.762,0;-5.8164,7.0846,0;-4.6295,.4232,0;-3.6105,1.8239,0;-4.7663,4.1803,0;-2.9071,.2411,0;-3.8544,6.6969,0;-5.4938,6.1381,0;-2.8118,3.4144,0;-2.8345,5.002,0;-5.895,.8085,0;-6.3464,1.9834,0;-6.7201,2.4825,0;-6.8698,3.2454,0;-6.7126,3.8487,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-6.2095,4.4415,0;-5.6398,4.6947,0;-1.5585,1.3846,0;-5.0312,7.8805,0;-4.7086,6.934,0;-4.3967,7.5686,0;-6.6017,6.2888,0;-6.9243,7.2353,0;-7.2362,6.6007,0;-5.9778,7.5579,0;-2.9596,-.2561,0;
Duplicates	CHEMBL5198535
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198535.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198535.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198535.sdf