CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109753 (10503)

Formula C₁₆H₁₇N₅O₂

MW 311.34

InChIKey CYKVQNDMYGJBHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.7167

PSA 89.66

MR 89.2129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.343

PM7_Total_Energy_ev -3713.97074

PM7_Electronic_Energy_ev -27141.7438

PM7_Dipole_Debye 5.59561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 326.05

PM7_COSMO_Volue_cubic_ang 359.91

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.7862220034995624

OPENEYE_Name [8-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(1-piperidyl)methanone

SMILES c1cc(oc1)c2nc3c(cc(cn3n2)C(=O)N4CCCCC4)N

Canonical_SMILES O=C(c1cc(N)c2n(c1)nc(n2)c1ccco1)N1CCCCC1

InChI 1/C16H17N5O2/c17-12-9-11(16(22)20-6-2-1-3-7-20)10-21-15(12)18-14(19-21)13-5-4-8-23-13/h4-5,8-10H,1-3,6-7,17H2

InChI_3D 1S/C16H17N5O2/c17-12-9-11(16(22)20-6-2-1-3-7-20)10-21-15(12)18-14(19-21)13-5-4-8-23-13/h4-5,8-10H,1-3,6-7,17H2

AuxInfo 1/0/N:12,13,14,1,2,15,16,3,7,8,10,9,4,5,6,11,21,17,18,20,19,22,23/E:(2,3)(6,7)/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s6d7;s7d8;s10;;s12;s12;s13;s14;s5d6;d5;s6s8s18;s11s15s16;s9;d11;s3s4;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;/rC:5.8282,-.0019,0;4.8753,.3062,0;5.827,-1.0018,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;-1.5143,-1.8829,0;-1.5101,-4.8933,0;-2.3783,-4.397,0;-.6433,-4.3946,0;-2.3797,-3.3918,0;-.6447,-3.3894,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.5129,-2.8829,0;.868,1.5079,0;-2.381,-1.3841,0;4.8772,-1.3156,0;6.2327,.292,0;4.7207,.7817,0;6.2321,-1.295,0;-.4337,.2487,0;.8677,-2.0037,0;-1.1885,-5.2762,0;-1.8306,-5.2771,0;-2.5477,-4.8675,0;-2.8709,-4.3114,0;-.1509,-4.3076,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.92,0;-.1523,-3.4765,0;1.301,1.7579,0;.435,1.7579,0;

Duplicates CHEMBL109753

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109753.sdf

Formula	C₁₆H₁₇N₅O₂
MW	311.34
InChIKey	CYKVQNDMYGJBHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.7167
PSA	89.66
MR	89.2129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.343
PM7_Total_Energy_ev	-3713.97074
PM7_Electronic_Energy_ev	-27141.7438
PM7_Dipole_Debye	5.59561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	326.05
PM7_COSMO_Volue_cubic_ang	359.91
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.7862220034995624
OPENEYE_Name	[8-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(1-piperidyl)methanone
SMILES	c1cc(oc1)c2nc3c(cc(cn3n2)C(=O)N4CCCCC4)N
Canonical_SMILES	O=C(c1cc(N)c2n(c1)nc(n2)c1ccco1)N1CCCCC1
InChI	1/C16H17N5O2/c17-12-9-11(16(22)20-6-2-1-3-7-20)10-21-15(12)18-14(19-21)13-5-4-8-23-13/h4-5,8-10H,1-3,6-7,17H2
InChI_3D	1S/C16H17N5O2/c17-12-9-11(16(22)20-6-2-1-3-7-20)10-21-15(12)18-14(19-21)13-5-4-8-23-13/h4-5,8-10H,1-3,6-7,17H2
AuxInfo	1/0/N:12,13,14,1,2,15,16,3,7,8,10,9,4,5,6,11,21,17,18,20,19,22,23/E:(2,3)(6,7)/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s6d7;s7d8;s10;;s12;s12;s13;s14;s5d6;d5;s6s8s18;s11s15s16;s9;d11;s3s4;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;/rC:5.8282,-.0019,0;4.8753,.3062,0;5.827,-1.0018,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;-1.5143,-1.8829,0;-1.5101,-4.8933,0;-2.3783,-4.397,0;-.6433,-4.3946,0;-2.3797,-3.3918,0;-.6447,-3.3894,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.5129,-2.8829,0;.868,1.5079,0;-2.381,-1.3841,0;4.8772,-1.3156,0;6.2327,.292,0;4.7207,.7817,0;6.2321,-1.295,0;-.4337,.2487,0;.8677,-2.0037,0;-1.1885,-5.2762,0;-1.8306,-5.2771,0;-2.5477,-4.8675,0;-2.8709,-4.3114,0;-.1509,-4.3076,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.92,0;-.1523,-3.4765,0;1.301,1.7579,0;.435,1.7579,0;
Duplicates	CHEMBL109753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109753.sdf