CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194834 (2537478)

Formula C₁₅H₁₈N₄O₂

MW 286.33

InChIKey DWXXFFHDHQQDFR-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.6199

PSA 83.03

MR 79.6769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.36481

PM7_Total_Energy_ev -3420.61409

PM7_Electronic_Energy_ev -24720.07868

PM7_Dipole_Debye 0.83316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 307.24

PM7_COSMO_Volue_cubic_ang 336.18

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.861003536452666

OPENEYE_Name isopropyl 13-amino-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)N)CCC2)C(=O)OC(C)C

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

InChI 1/C15H18N4O2/c1-9(2)21-14(20)12-6-5-11-13-10(4-3-7-19(11)12)8-17-15(16)18-13/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C15H18N4O2/c1-9(2)21-14(20)12-6-5-11-13-10(4-3-7-19(11)12)8-17-15(16)18-13/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18)

AuxInfo 1/1/N:13,14,11,10,1,2,12,3,15,4,6,7,5,9,8,19,16,17,18,20,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;s10;s11;;;s13s14;s3d8;d5s8;s6s7s12;s8;d9;s9s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;s19;/rC:;-.309,-.9511,0;2.9672,1.8316,0;2.5469,.9242,0;1.5509,.8346,0;1,0,0;.5,-1.5388,0;1.3956,2.5597,0;.5,-2.5388,0;3.2379,.2014,0;3.1037,-.7895,0;2.2453,-1.3024,0;.634,-4.0388,0;-1.366,-4.0388,0;-.366,-4.0388,0;2.3916,2.6493,0;.9753,1.6523,0;1.309,-.9511,0;.82,3.3774,0;1.366,-3.0388,0;-.366,-3.0388,0;-.2939,.4045,0;-.7845,-1.1056,0;3.4652,1.8764,0;3.5134,.6187,0;3.7061,.0257,0;3.6017,-.7447,0;3.2582,-1.2651,0;2.5908,-1.6638,0;1.9698,-1.7197,0;.634,-4.5388,0;.634,-3.5388,0;1.134,-4.0388,0;-1.366,-4.5388,0;-1.366,-3.5388,0;-1.866,-4.0388,0;-.366,-4.5388,0;.322,3.3326,0;1.0302,3.831,0;

Duplicates CHEMBL5194834

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194834.sdf

Formula	C₁₅H₁₈N₄O₂
MW	286.33
InChIKey	DWXXFFHDHQQDFR-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.6199
PSA	83.03
MR	79.6769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.36481
PM7_Total_Energy_ev	-3420.61409
PM7_Electronic_Energy_ev	-24720.07868
PM7_Dipole_Debye	0.83316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	307.24
PM7_COSMO_Volue_cubic_ang	336.18
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.861003536452666
OPENEYE_Name	isopropyl 13-amino-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)N)CCC2)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1ccc2n1CCCc1c2nc(N)nc1)C
InChI	1/C15H18N4O2/c1-9(2)21-14(20)12-6-5-11-13-10(4-3-7-19(11)12)8-17-15(16)18-13/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C15H18N4O2/c1-9(2)21-14(20)12-6-5-11-13-10(4-3-7-19(11)12)8-17-15(16)18-13/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18)
AuxInfo	1/1/N:13,14,11,10,1,2,12,3,15,4,6,7,5,9,8,19,16,17,18,20,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;s10;s11;;;s13s14;s3d8;d5s8;s6s7s12;s8;d9;s9s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;s19;/rC:;-.309,-.9511,0;2.9672,1.8316,0;2.5469,.9242,0;1.5509,.8346,0;1,0,0;.5,-1.5388,0;1.3956,2.5597,0;.5,-2.5388,0;3.2379,.2014,0;3.1037,-.7895,0;2.2453,-1.3024,0;.634,-4.0388,0;-1.366,-4.0388,0;-.366,-4.0388,0;2.3916,2.6493,0;.9753,1.6523,0;1.309,-.9511,0;.82,3.3774,0;1.366,-3.0388,0;-.366,-3.0388,0;-.2939,.4045,0;-.7845,-1.1056,0;3.4652,1.8764,0;3.5134,.6187,0;3.7061,.0257,0;3.6017,-.7447,0;3.2582,-1.2651,0;2.5908,-1.6638,0;1.9698,-1.7197,0;.634,-4.5388,0;.634,-3.5388,0;1.134,-4.0388,0;-1.366,-4.5388,0;-1.366,-3.5388,0;-1.866,-4.0388,0;-.366,-4.5388,0;.322,3.3326,0;1.0302,3.831,0;
Duplicates	CHEMBL5194834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194834.sdf