CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183449 (98258)

Formula C₁₁H₁₃N₃O₂

MW 219.24

InChIKey RBRRVGONXXCEBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.7988

PSA 57.01

MR 59.6835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.08262

PM7_Total_Energy_ev -2674.37459

PM7_Electronic_Energy_ev -16238.87998

PM7_Dipole_Debye 3.33377

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 249.34

PM7_COSMO_Volue_cubic_ang 261.65

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 3.3116580459770115

OPENEYE_Name methyl 1-isopropylbenzotriazole-5-carboxylate

SMILES c1cc2c(cc1C(=O)OC)nnn2C(C)C

Canonical_SMILES COC(=O)c1ccc2c(c1)nnn2C(C)C

InChI 1/C11H13N3O2/c1-7(2)14-10-5-4-8(11(15)16-3)6-9(10)12-13-14/h4-7H,1-3H3

InChI_3D 1S/C11H13N3O2/c1-7(2)14-10-5-4-8(11(15)16-3)6-9(10)12-13-14/h4-7H,1-3H3

AuxInfo 1/0/N:8,9,10,1,2,3,11,4,5,6,7,12,13,14,15,16/E:(1,2)/rA:29nCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;s8s9;s5;d12;s6s11s13;d7;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;3.9539,.953,0;2.0518,1.5711,0;-2.5974,-1.5094,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;3.1574,1.7376,0;

Duplicates ChEBI183449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183449.sdf

Formula	C₁₁H₁₃N₃O₂
MW	219.24
InChIKey	RBRRVGONXXCEBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.7988
PSA	57.01
MR	59.6835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.08262
PM7_Total_Energy_ev	-2674.37459
PM7_Electronic_Energy_ev	-16238.87998
PM7_Dipole_Debye	3.33377
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	249.34
PM7_COSMO_Volue_cubic_ang	261.65
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	3.3116580459770115
OPENEYE_Name	methyl 1-isopropylbenzotriazole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)OC)nnn2C(C)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)nnn2C(C)C
InChI	1/C11H13N3O2/c1-7(2)14-10-5-4-8(11(15)16-3)6-9(10)12-13-14/h4-7H,1-3H3
InChI_3D	1S/C11H13N3O2/c1-7(2)14-10-5-4-8(11(15)16-3)6-9(10)12-13-14/h4-7H,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,3,11,4,5,6,7,12,13,14,15,16/E:(1,2)/rA:29nCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;s8s9;s5;d12;s6s11s13;d7;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;3.9539,.953,0;2.0518,1.5711,0;-2.5974,-1.5094,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;3.1574,1.7376,0;
Duplicates	ChEBI183449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183449.sdf