CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185506 (2527295)

Formula C₁₂H₁₃N₃O₂

MW 231.25

InChIKey VEPREBWILYOWBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

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 1.28

logP 1.6895

PSA 57.01

MR 62.4575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.90114

PM7_Total_Energy_ev -2796.39712

PM7_Electronic_Energy_ev -16954.7861

PM7_Dipole_Debye 2.12822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 268.22

PM7_COSMO_Volue_cubic_ang 278.04

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.9102401129943503

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

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

Canonical_SMILES O=Cc1ccccc1OCc1nnn(c1)CC

InChI 1/C12H13N3O2/c1-2-15-7-11(13-14-15)9-17-12-6-4-3-5-10(12)8-16/h3-8H,2,9H2,1H3

InChI_3D 1S/C12H13N3O2/c1-2-15-7-11(13-14-15)9-17-12-6-4-3-5-10(12)8-16/h3-8H,2,9H2,1H3

AuxInfo 1/0/N:10,12,1,2,3,4,5,9,11,6,8,7,13,14,15,16,17/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;;s8;s10;s8;d13;s5s12s14;d9;s7s11;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s12;s12;/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;.8042,2.5908,0;-.2823,-1.76,0;.8058,1.5908,0;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;.3042,2.59,0;1.3042,2.5916,0;.8035,3.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;

Duplicates CHEMBL5185506

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185506.sdf

Formula	C₁₂H₁₃N₃O₂
MW	231.25
InChIKey	VEPREBWILYOWBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
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	1.28
logP	1.6895
PSA	57.01
MR	62.4575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.90114
PM7_Total_Energy_ev	-2796.39712
PM7_Electronic_Energy_ev	-16954.7861
PM7_Dipole_Debye	2.12822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	268.22
PM7_COSMO_Volue_cubic_ang	278.04
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.9102401129943503
OPENEYE_Name	2-[(1-ethyltriazol-4-yl)methoxy]benzaldehyde
SMILES	c1ccc(c(c1)C=O)OCc2cn(nn2)CC
Canonical_SMILES	O=Cc1ccccc1OCc1nnn(c1)CC
InChI	1/C12H13N3O2/c1-2-15-7-11(13-14-15)9-17-12-6-4-3-5-10(12)8-16/h3-8H,2,9H2,1H3
InChI_3D	1S/C12H13N3O2/c1-2-15-7-11(13-14-15)9-17-12-6-4-3-5-10(12)8-16/h3-8H,2,9H2,1H3
AuxInfo	1/0/N:10,12,1,2,3,4,5,9,11,6,8,7,13,14,15,16,17/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;;s8;s10;s8;d13;s5s12s14;d9;s7s11;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s12;s12;/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;.8042,2.5908,0;-.2823,-1.76,0;.8058,1.5908,0;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;.3042,2.59,0;1.3042,2.5916,0;.8035,3.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;
Duplicates	CHEMBL5185506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185506.sdf