CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188591 (2530576)

Formula C₁₁H₁₃N₃O₂

MW 219.24

InChIKey PHWYKZDANVBVKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.1583

PSA 60.17

MR 58.7858

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.20513

PM7_Total_Energy_ev -2673.77787

PM7_Electronic_Energy_ev -15658.70739

PM7_Dipole_Debye 5.06263

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 255.3

PM7_COSMO_Volue_cubic_ang 258.9

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.845845981876714

OPENEYE_Name [1-(4-ethoxyphenyl)triazol-4-yl]methanol

SMILES c1cc(ccc1n2cc(nn2)CO)OCC

Canonical_SMILES CCOc1ccc(cc1)n1nnc(c1)CO

InChI 1/C11H13N3O2/c1-2-16-11-5-3-10(4-6-11)14-7-9(8-15)12-13-14/h3-7,15H,2,8H2,1H3

InChI_3D 1S/C11H13N3O2/c1-2-16-11-5-3-10(4-6-11)14-7-9(8-15)12-13-14/h3-7,15H,2,8H2,1H3

AuxInfo 1/0/N:9,11,1,2,3,4,5,10,8,6,7,12,13,14,15,16/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;s9;s8;d12;s5s6s13;s10;s7s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s15;/rC:-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;;.8058,1.5908,0;.8027,3.6012,0;.3065,-.9518,0;-.9324,5.5985,0;-.2823,-1.76,0;-.0656,5.0999,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;.8012,4.6012,0;-.4948,1.8357,0;2.1055,1.8397,0;-.4982,3.3402,0;2.1043,3.3442,0;-.4756,.1543,0;-1.1817,5.1652,0;-.6831,6.0319,0;-1.3658,5.8479,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.315,4.6665,0;.1837,5.5333,0;-.6684,-3.0253,0;

Duplicates CHEMBL5188591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188591.sdf

Formula	C₁₁H₁₃N₃O₂
MW	219.24
InChIKey	PHWYKZDANVBVKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.1583
PSA	60.17
MR	58.7858
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.20513
PM7_Total_Energy_ev	-2673.77787
PM7_Electronic_Energy_ev	-15658.70739
PM7_Dipole_Debye	5.06263
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	255.3
PM7_COSMO_Volue_cubic_ang	258.9
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.845845981876714
OPENEYE_Name	[1-(4-ethoxyphenyl)triazol-4-yl]methanol
SMILES	c1cc(ccc1n2cc(nn2)CO)OCC
Canonical_SMILES	CCOc1ccc(cc1)n1nnc(c1)CO
InChI	1/C11H13N3O2/c1-2-16-11-5-3-10(4-6-11)14-7-9(8-15)12-13-14/h3-7,15H,2,8H2,1H3
InChI_3D	1S/C11H13N3O2/c1-2-16-11-5-3-10(4-6-11)14-7-9(8-15)12-13-14/h3-7,15H,2,8H2,1H3
AuxInfo	1/0/N:9,11,1,2,3,4,5,10,8,6,7,12,13,14,15,16/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;s9;s8;d12;s5s6s13;s10;s7s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s15;/rC:-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;;.8058,1.5908,0;.8027,3.6012,0;.3065,-.9518,0;-.9324,5.5985,0;-.2823,-1.76,0;-.0656,5.0999,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;.8012,4.6012,0;-.4948,1.8357,0;2.1055,1.8397,0;-.4982,3.3402,0;2.1043,3.3442,0;-.4756,.1543,0;-1.1817,5.1652,0;-.6831,6.0319,0;-1.3658,5.8479,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.315,4.6665,0;.1837,5.5333,0;-.6684,-3.0253,0;
Duplicates	CHEMBL5188591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188591.sdf