CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196500 (2539295)

Formula C₁₈H₁₇N₃O₃

MW 323.35

InChIKey NOQRQLUTNMWCOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.7265

PSA 66.24

MR 88.6295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.55936

PM7_Total_Energy_ev -3881.97851

PM7_Electronic_Energy_ev -28237.6686

PM7_Dipole_Debye 2.74253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 349.61

PM7_COSMO_Volue_cubic_ang 386.98

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 2.8433908658204894

OPENEYE_Name 2-[[1-[(2-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde

SMILES c1ccc(c(c1)C=O)OCc2cn(nn2)Cc3ccccc3OC

Canonical_SMILES COc1ccccc1Cn1nnc(c1)COc1ccccc1C=O

InChI 1/C18H17N3O3/c1-23-17-8-4-2-6-14(17)10-21-11-16(19-20-21)13-24-18-9-5-3-7-15(18)12-22/h2-9,11-12H,10,13H2,1H3

InChI_3D 1S/C18H17N3O3/c1-23-17-8-4-2-6-14(17)10-21-11-16(19-20-21)13-24-18-9-5-3-7-15(18)12-22/h2-9,11-12H,10,13H2,1H3

AuxInfo 1/0/N:16,2,1,4,3,6,5,8,7,17,9,15,18,11,10,14,13,12,19,20,21,22,23,24/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;d8s11;d9;s10;;s11;s14;s14;d19;s9s17s20;d15;s13s16;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s16;s17;s17;s18;s18;/rC:-3.8647,-2.2497,0;-.0701,4.0895,0;-3.2782,-1.4397,0;.7922,4.5959,0;-3.4618,-3.165,0;-.0685,3.0895,0;-2.2786,-1.5461,0;1.665,4.0972,0;;-2.4622,-3.2714,0;.8042,2.5908,0;-1.8656,-2.4625,0;1.6754,3.0921,0;.3065,-.9518,0;-2.0594,-4.1866,0;3.4075,3.0999,0;.8058,1.5908,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;2.5437,2.596,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-.5042,4.3376,0;-3.4816,-.983,0;.7893,5.0959,0;-3.7568,-3.5687,0;-.5008,2.8382,0;-1.9854,-1.1411,0;2.0961,4.3504,0;-.4756,.1543,0;-1.5624,-4.241,0;3.1555,3.5318,0;3.6594,2.668,0;3.8394,3.3518,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;

Duplicates CHEMBL5196500

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196500.sdf

Formula	C₁₈H₁₇N₃O₃
MW	323.35
InChIKey	NOQRQLUTNMWCOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.7265
PSA	66.24
MR	88.6295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.55936
PM7_Total_Energy_ev	-3881.97851
PM7_Electronic_Energy_ev	-28237.6686
PM7_Dipole_Debye	2.74253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	349.61
PM7_COSMO_Volue_cubic_ang	386.98
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	2.8433908658204894
OPENEYE_Name	2-[[1-[(2-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
SMILES	c1ccc(c(c1)C=O)OCc2cn(nn2)Cc3ccccc3OC
Canonical_SMILES	COc1ccccc1Cn1nnc(c1)COc1ccccc1C=O
InChI	1/C18H17N3O3/c1-23-17-8-4-2-6-14(17)10-21-11-16(19-20-21)13-24-18-9-5-3-7-15(18)12-22/h2-9,11-12H,10,13H2,1H3
InChI_3D	1S/C18H17N3O3/c1-23-17-8-4-2-6-14(17)10-21-11-16(19-20-21)13-24-18-9-5-3-7-15(18)12-22/h2-9,11-12H,10,13H2,1H3
AuxInfo	1/0/N:16,2,1,4,3,6,5,8,7,17,9,15,18,11,10,14,13,12,19,20,21,22,23,24/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;d8s11;d9;s10;;s11;s14;s14;d19;s9s17s20;d15;s13s16;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s16;s17;s17;s18;s18;/rC:-3.8647,-2.2497,0;-.0701,4.0895,0;-3.2782,-1.4397,0;.7922,4.5959,0;-3.4618,-3.165,0;-.0685,3.0895,0;-2.2786,-1.5461,0;1.665,4.0972,0;;-2.4622,-3.2714,0;.8042,2.5908,0;-1.8656,-2.4625,0;1.6754,3.0921,0;.3065,-.9518,0;-2.0594,-4.1866,0;3.4075,3.0999,0;.8058,1.5908,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;2.5437,2.596,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-.5042,4.3376,0;-3.4816,-.983,0;.7893,5.0959,0;-3.7568,-3.5687,0;-.5008,2.8382,0;-1.9854,-1.1411,0;2.0961,4.3504,0;-.4756,.1543,0;-1.5624,-4.241,0;3.1555,3.5318,0;3.6594,2.668,0;3.8394,3.3518,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;
Duplicates	CHEMBL5196500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196500.sdf