CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187749 (2529682)

Formula C₂₀H₂₂N₈O₂

MW 406.45

InChIKey QHBMPZJVBZXAJZ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.0478

PSA 119.62

MR 108.725

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.35897

PM7_Total_Energy_ev -4828.87601

PM7_Electronic_Energy_ev -41398.9843

PM7_Dipole_Debye 2.51067

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 422.42

PM7_COSMO_Volue_cubic_ang 485.89

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.5338547918683445

OPENEYE_Name 2-(4-cyclopropyltriazol-1-yl)-~{N}-[2-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]phenyl]acetamide

SMILES c1ccc(c(c1)NC(=O)Cn2cc(nn2)C3CC3)NC(=O)Cn4cc(nn4)C5CC5

Canonical_SMILES O=C(Cn1nnc(c1)C1CC1)Nc1ccccc1NC(=O)Cn1nnc(c1)C1CC1

InChI 1/C20H22N8O2/c29-19(11-27-9-17(23-25-27)13-5-6-13)21-15-3-1-2-4-16(15)22-20(30)12-28-10-18(24-26-28)14-7-8-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,21,29)(H,22,30)/f/h21-22H

InChI_3D 1S/C20H22N8O2/c29-19(11-27-9-17(23-25-27)13-5-6-13)21-15-3-1-2-4-16(15)22-20(30)12-28-10-18(24-26-28)14-7-8-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,21,29)(H,22,30)

AuxInfo 1/1/N:1,2,3,4,13,14,15,16,5,6,19,20,17,18,7,8,9,10,11,12,27,28,21,22,23,24,25,26,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;;;;s13;;s15;s9s13s14;s10s15s16;s11;s12;s9;s10;d21;d22;s5s19s23;s6s20s24;s7s11;s8s12;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;s28;/rC:.8057,5.5909,0;-.0582,6.0946,0;.8072,4.5908,0;-.9294,5.5933,0;;-4.5102,2.5985,0;-.0641,4.0895,0;-.9368,4.5881,0;.3065,-.9518,0;-5.4877,2.388,0;.8042,2.5908,0;-2.6688,4.5906,0;-1.1826,-1.3203,0;-1.1145,-2.318,0;-5.0622,.9142,0;-5.9602,.4742,0;-.2823,-1.76,0;-5.8932,1.4738,0;.8058,1.5908,0;-3.5356,4.0918,0;1.308,-.9518,0;-5.9886,3.2552,0;1.6198,0,0;-5.3203,4.0012,0;.8073,.5908,0;-4.4023,3.5931,0;-.0625,3.0895,0;-1.8035,4.0894,0;1.6695,3.0921,0;-2.6674,5.5906,0;1.2391,5.8402,0;-.0568,6.5946,0;1.2402,4.3408,0;-1.3614,5.8451,0;-.4756,.1543,0;-4.1387,2.2638,0;-1.6798,-1.2674,0;-1.0443,-.8398,0;-.9122,-2.7753,0;-1.5999,-2.438,0;-4.7677,.5101,0;-4.7152,1.2742,0;-6.4573,.4207,0;-5.8213,-.0061,0;.0642,-2.1204,0;-6.3786,1.5938,0;1.3058,1.5916,0;.3058,1.59,0;-3.785,4.5252,0;-3.2862,3.6585,0;-.4952,2.8388,0;-1.8042,3.5894,0;

Duplicates CHEMBL5187749

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187749.sdf

Formula	C₂₀H₂₂N₈O₂
MW	406.45
InChIKey	QHBMPZJVBZXAJZ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.0478
PSA	119.62
MR	108.725
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.35897
PM7_Total_Energy_ev	-4828.87601
PM7_Electronic_Energy_ev	-41398.9843
PM7_Dipole_Debye	2.51067
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	422.42
PM7_COSMO_Volue_cubic_ang	485.89
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.5338547918683445
OPENEYE_Name	2-(4-cyclopropyltriazol-1-yl)-~{N}-[2-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]phenyl]acetamide
SMILES	c1ccc(c(c1)NC(=O)Cn2cc(nn2)C3CC3)NC(=O)Cn4cc(nn4)C5CC5
Canonical_SMILES	O=C(Cn1nnc(c1)C1CC1)Nc1ccccc1NC(=O)Cn1nnc(c1)C1CC1
InChI	1/C20H22N8O2/c29-19(11-27-9-17(23-25-27)13-5-6-13)21-15-3-1-2-4-16(15)22-20(30)12-28-10-18(24-26-28)14-7-8-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,21,29)(H,22,30)/f/h21-22H
InChI_3D	1S/C20H22N8O2/c29-19(11-27-9-17(23-25-27)13-5-6-13)21-15-3-1-2-4-16(15)22-20(30)12-28-10-18(24-26-28)14-7-8-14/h1-4,9-10,13-14H,5-8,11-12H2,(H,21,29)(H,22,30)
AuxInfo	1/1/N:1,2,3,4,13,14,15,16,5,6,19,20,17,18,7,8,9,10,11,12,27,28,21,22,23,24,25,26,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;;;;s13;;s15;s9s13s14;s10s15s16;s11;s12;s9;s10;d21;d22;s5s19s23;s6s20s24;s7s11;s8s12;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;s28;/rC:.8057,5.5909,0;-.0582,6.0946,0;.8072,4.5908,0;-.9294,5.5933,0;;-4.5102,2.5985,0;-.0641,4.0895,0;-.9368,4.5881,0;.3065,-.9518,0;-5.4877,2.388,0;.8042,2.5908,0;-2.6688,4.5906,0;-1.1826,-1.3203,0;-1.1145,-2.318,0;-5.0622,.9142,0;-5.9602,.4742,0;-.2823,-1.76,0;-5.8932,1.4738,0;.8058,1.5908,0;-3.5356,4.0918,0;1.308,-.9518,0;-5.9886,3.2552,0;1.6198,0,0;-5.3203,4.0012,0;.8073,.5908,0;-4.4023,3.5931,0;-.0625,3.0895,0;-1.8035,4.0894,0;1.6695,3.0921,0;-2.6674,5.5906,0;1.2391,5.8402,0;-.0568,6.5946,0;1.2402,4.3408,0;-1.3614,5.8451,0;-.4756,.1543,0;-4.1387,2.2638,0;-1.6798,-1.2674,0;-1.0443,-.8398,0;-.9122,-2.7753,0;-1.5999,-2.438,0;-4.7677,.5101,0;-4.7152,1.2742,0;-6.4573,.4207,0;-5.8213,-.0061,0;.0642,-2.1204,0;-6.3786,1.5938,0;1.3058,1.5916,0;.3058,1.59,0;-3.785,4.5252,0;-3.2862,3.6585,0;-.4952,2.8388,0;-1.8042,3.5894,0;
Duplicates	CHEMBL5187749
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187749.sdf