CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194554 (2537169)

Formula C₁₇H₂₀N₄O₃

MW 328.37

InChIKey NCKZEGLFZASSBK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.4879

PSA 86.11

MR 89.5852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.88544

PM7_Total_Energy_ev -3988.68505

PM7_Electronic_Energy_ev -30197.66411

PM7_Dipole_Debye 3.10731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 347.6

PM7_COSMO_Volue_cubic_ang 384

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 3.015855463008329

OPENEYE_Name isopropyl 13-acetamido-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)NC(=O)C)CCC2)C(=O)OC(C)C

Canonical_SMILES CC(=O)Nc1ncc2c(n1)c1ccc(n1CCC2)C(=O)OC(C)C

InChI 1/C17H20N4O3/c1-10(2)24-16(23)14-7-6-13-15-12(5-4-8-21(13)14)9-18-17(20-15)19-11(3)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20,22)/f/h19H

InChI_3D 1S/C17H20N4O3/c1-10(2)24-16(23)14-7-6-13-15-12(5-4-8-21(13)14)9-18-17(20-15)19-11(3)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20,22)

AuxInfo 1/1/N:15,16,14,12,11,1,2,13,3,17,10,4,6,7,5,9,8,18,21,19,20,23,22,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;;s4;s11;s12;s10;;;s15s16;s3d8;d5s8;s6s7s13;s8s10;d9;d10;s9s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;/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;-.176,3.2877,0;3.2379,.2014,0;3.1037,-.7895,0;2.2453,-1.3024,0;-.7516,4.1055,0;.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;-.5963,2.3804,0;-.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;-1.1604,3.8176,0;-.3427,4.3933,0;-1.0394,4.5143,0;.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;1.0302,3.8311,0;

Duplicates CHEMBL5194554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194554.sdf

Formula	C₁₇H₂₀N₄O₃
MW	328.37
InChIKey	NCKZEGLFZASSBK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.4879
PSA	86.11
MR	89.5852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.88544
PM7_Total_Energy_ev	-3988.68505
PM7_Electronic_Energy_ev	-30197.66411
PM7_Dipole_Debye	3.10731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	347.6
PM7_COSMO_Volue_cubic_ang	384
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	3.015855463008329
OPENEYE_Name	isopropyl 13-acetamido-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)NC(=O)C)CCC2)C(=O)OC(C)C
Canonical_SMILES	CC(=O)Nc1ncc2c(n1)c1ccc(n1CCC2)C(=O)OC(C)C
InChI	1/C17H20N4O3/c1-10(2)24-16(23)14-7-6-13-15-12(5-4-8-21(13)14)9-18-17(20-15)19-11(3)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20,22)/f/h19H
InChI_3D	1S/C17H20N4O3/c1-10(2)24-16(23)14-7-6-13-15-12(5-4-8-21(13)14)9-18-17(20-15)19-11(3)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,20,22)
AuxInfo	1/1/N:15,16,14,12,11,1,2,13,3,17,10,4,6,7,5,9,8,18,21,19,20,23,22,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;;s4;s11;s12;s10;;;s15s16;s3d8;d5s8;s6s7s13;s8s10;d9;d10;s9s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;/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;-.176,3.2877,0;3.2379,.2014,0;3.1037,-.7895,0;2.2453,-1.3024,0;-.7516,4.1055,0;.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;-.5963,2.3804,0;-.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;-1.1604,3.8176,0;-.3427,4.3933,0;-1.0394,4.5143,0;.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;1.0302,3.8311,0;
Duplicates	CHEMBL5194554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194554.sdf