CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109499 (10202)

Formula C₁₅H₁₅N₅O₂

MW 297.32

InChIKey FTURUMVBAPDIGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

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 1.17

logP 2.3266

PSA 89.66

MR 84.4059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.36087

PM7_Total_Energy_ev -3563.89981

PM7_Electronic_Energy_ev -25078.51424

PM7_Dipole_Debye 5.13442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 314.11

PM7_COSMO_Volue_cubic_ang 338.93

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.8002207497612224

OPENEYE_Name [5-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-pyrrolidin-1-yl-methanone

SMILES c1cc(oc1)c2nc3cc(cc(n3n2)N)C(=O)N4CCCC4

Canonical_SMILES O=C(c1cc(N)n2c(c1)nc(n2)c1ccco1)N1CCCC1

InChI 1/C15H15N5O2/c16-12-8-10(15(21)19-5-1-2-6-19)9-13-17-14(18-20(12)13)11-4-3-7-22-11/h3-4,7-9H,1-2,5-6,16H2

InChI_3D 1S/C15H15N5O2/c16-12-8-10(15(21)19-5-1-2-6-19)9-13-17-14(18-20(12)13)11-4-3-7-22-11/h3-4,7-9H,1-2,5-6,16H2

AuxInfo 1/0/N:12,13,1,2,14,15,3,8,7,9,4,10,6,5,11,20,16,17,19,18,21,22/E:(1,2)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;;d7s8;d8;s9;;s12;s12;s13;s5d6;d5;s6s10s17;s11s14s15;s10;d11;s3s4;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;/rC:5.8282,-.0019,0;4.8753,.3062,0;5.8271,-1.0018,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-1.5143,-1.8829,0;-2.0139,-4.4255,0;-1.0124,-4.4256,0;-2.3203,-3.4736,0;-.7005,-3.4738,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;-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;.8677,-2.0037,0;-.4337,.2487,0;-1.9621,-4.9228,0;-2.5032,-4.5285,0;-.5235,-4.5304,0;-1.0651,-4.9228,0;-2.7772,-3.6767,0;-2.5709,-3.0409,0;-.45,-3.0411,0;-.2441,-3.678,0;1.301,1.7579,0;.435,1.7579,0;

Duplicates CHEMBL109499

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109499.sdf

Formula	C₁₅H₁₅N₅O₂
MW	297.32
InChIKey	FTURUMVBAPDIGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
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	1.17
logP	2.3266
PSA	89.66
MR	84.4059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.36087
PM7_Total_Energy_ev	-3563.89981
PM7_Electronic_Energy_ev	-25078.51424
PM7_Dipole_Debye	5.13442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	314.11
PM7_COSMO_Volue_cubic_ang	338.93
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.8002207497612224
OPENEYE_Name	[5-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(oc1)c2nc3cc(cc(n3n2)N)C(=O)N4CCCC4
Canonical_SMILES	O=C(c1cc(N)n2c(c1)nc(n2)c1ccco1)N1CCCC1
InChI	1/C15H15N5O2/c16-12-8-10(15(21)19-5-1-2-6-19)9-13-17-14(18-20(12)13)11-4-3-7-22-11/h3-4,7-9H,1-2,5-6,16H2
InChI_3D	1S/C15H15N5O2/c16-12-8-10(15(21)19-5-1-2-6-19)9-13-17-14(18-20(12)13)11-4-3-7-22-11/h3-4,7-9H,1-2,5-6,16H2
AuxInfo	1/0/N:12,13,1,2,14,15,3,8,7,9,4,10,6,5,11,20,16,17,19,18,21,22/E:(1,2)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;;d7s8;d8;s9;;s12;s12;s13;s5d6;d5;s6s10s17;s11s14s15;s10;d11;s3s4;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;/rC:5.8282,-.0019,0;4.8753,.3062,0;5.8271,-1.0018,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-1.5143,-1.8829,0;-2.0139,-4.4255,0;-1.0124,-4.4256,0;-2.3203,-3.4736,0;-.7005,-3.4738,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;-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;.8677,-2.0037,0;-.4337,.2487,0;-1.9621,-4.9228,0;-2.5032,-4.5285,0;-.5235,-4.5304,0;-1.0651,-4.9228,0;-2.7772,-3.6767,0;-2.5709,-3.0409,0;-.45,-3.0411,0;-.2441,-3.678,0;1.301,1.7579,0;.435,1.7579,0;
Duplicates	CHEMBL109499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109499.sdf