CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192716 (2535137)

Formula C₁₄H₁₇N₃O₂

MW 259.31

InChIKey OMFRATIVZVUATC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

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 2.03

logP 2.3256

PSA 57.01

MR 72.0715

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.82621

PM7_Total_Energy_ev -3096.34327

PM7_Electronic_Energy_ev -20411.23536

PM7_Dipole_Debye 2.42792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 302.29

PM7_COSMO_Volue_cubic_ang 325.69

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.8946151520289365

OPENEYE_Name 2-[(1-isobutyltriazol-4-yl)methoxy]benzaldehyde

SMILES c1ccc(c(c1)C=O)OCc2cn(nn2)CC(C)C

Canonical_SMILES O=Cc1ccccc1OCc1nnn(c1)CC(C)C

InChI 1/C14H17N3O2/c1-11(2)7-17-8-13(15-16-17)10-19-14-6-4-3-5-12(14)9-18/h3-6,8-9,11H,7,10H2,1-2H3

InChI_3D 1S/C14H17N3O2/c1-11(2)7-17-8-13(15-16-17)10-19-14-6-4-3-5-12(14)9-18/h3-6,8-9,11H,7,10H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,13,5,9,12,14,6,8,7,15,16,17,18,19/E:(1,2)/rA:36nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;;;s8;;s10s11s13;s8;d15;s5s13s16;d9;s7s12;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-3.8647,-2.2497,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;1.8042,2.5923,0;.8027,3.5908,0;-.2823,-1.76,0;.8058,1.5908,0;.8042,2.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-3.4816,-.983,0;-3.7568,-3.5687,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;1.805,2.0923,0;1.8035,3.0923,0;2.3042,2.5931,0;1.3027,3.5916,0;.3027,3.59,0;.8019,4.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.3042,2.59,0;

Duplicates CHEMBL5192716

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192716.sdf

Formula	C₁₄H₁₇N₃O₂
MW	259.31
InChIKey	OMFRATIVZVUATC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
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	2.03
logP	2.3256
PSA	57.01
MR	72.0715
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.82621
PM7_Total_Energy_ev	-3096.34327
PM7_Electronic_Energy_ev	-20411.23536
PM7_Dipole_Debye	2.42792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	302.29
PM7_COSMO_Volue_cubic_ang	325.69
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.8946151520289365
OPENEYE_Name	2-[(1-isobutyltriazol-4-yl)methoxy]benzaldehyde
SMILES	c1ccc(c(c1)C=O)OCc2cn(nn2)CC(C)C
Canonical_SMILES	O=Cc1ccccc1OCc1nnn(c1)CC(C)C
InChI	1/C14H17N3O2/c1-11(2)7-17-8-13(15-16-17)10-19-14-6-4-3-5-12(14)9-18/h3-6,8-9,11H,7,10H2,1-2H3
InChI_3D	1S/C14H17N3O2/c1-11(2)7-17-8-13(15-16-17)10-19-14-6-4-3-5-12(14)9-18/h3-6,8-9,11H,7,10H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,13,5,9,12,14,6,8,7,15,16,17,18,19/E:(1,2)/rA:36nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;;;s8;;s10s11s13;s8;d15;s5s13s16;d9;s7s12;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-3.8647,-2.2497,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;1.8042,2.5923,0;.8027,3.5908,0;-.2823,-1.76,0;.8058,1.5908,0;.8042,2.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-3.4816,-.983,0;-3.7568,-3.5687,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;1.805,2.0923,0;1.8035,3.0923,0;2.3042,2.5931,0;1.3027,3.5916,0;.3027,3.59,0;.8019,4.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.3042,2.59,0;
Duplicates	CHEMBL5192716
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192716.sdf