CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185671 (2527466)

Formula C₁₈H₁₆N₄O₂

MW 320.35

InChIKey VWQPFBYHMZEKLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

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 2.53

logP 2.78568

PSA 72.96

MR 87.957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.17491

PM7_Total_Energy_ev -3759.11541

PM7_Electronic_Energy_ev -27706.5624

PM7_Dipole_Debye 2.40932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 342.37

PM7_COSMO_Volue_cubic_ang 390.97

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.967441169563175

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

SMILES C(#N)c1ccccc1OCc2cn(nn2)Cc3ccccc3OC

Canonical_SMILES COc1ccccc1Cn1nnc(c1)COc1ccccc1C#N

InChI 1/C18H16N4O2/c1-23-17-8-4-3-7-15(17)11-22-12-16(20-21-22)13-24-18-9-5-2-6-14(18)10-19/h2-9,12H,11,13H2,1H3

InChI_3D 1S/C18H16N4O2/c1-23-17-8-4-3-7-15(17)11-22-12-16(20-21-22)13-24-18-9-5-2-6-14(18)10-19/h2-9,12H,11,13H2,1H3

AuxInfo 1/0/N:16,2,3,5,4,6,7,9,8,1,17,10,18,11,12,15,14,13,19,20,21,22,23,24/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;;s1d6;d7;d8s11;d9s12;d10;;s12;s15;t1;s15;d20;s10s17s21;s14s16;s13s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;/rC:-2.0594,-4.1866,0;-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;3.4075,3.0999,0;.8058,1.5908,0;-.2823,-1.76,0;-1.6566,-5.1019,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;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;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 CHEMBL5185671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185671.sdf

Formula	C₁₈H₁₆N₄O₂
MW	320.35
InChIKey	VWQPFBYHMZEKLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
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	2.53
logP	2.78568
PSA	72.96
MR	87.957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.17491
PM7_Total_Energy_ev	-3759.11541
PM7_Electronic_Energy_ev	-27706.5624
PM7_Dipole_Debye	2.40932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	342.37
PM7_COSMO_Volue_cubic_ang	390.97
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.967441169563175
OPENEYE_Name	2-[[1-[(2-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzonitrile
SMILES	C(#N)c1ccccc1OCc2cn(nn2)Cc3ccccc3OC
Canonical_SMILES	COc1ccccc1Cn1nnc(c1)COc1ccccc1C#N
InChI	1/C18H16N4O2/c1-23-17-8-4-3-7-15(17)11-22-12-16(20-21-22)13-24-18-9-5-2-6-14(18)10-19/h2-9,12H,11,13H2,1H3
InChI_3D	1S/C18H16N4O2/c1-23-17-8-4-3-7-15(17)11-22-12-16(20-21-22)13-24-18-9-5-2-6-14(18)10-19/h2-9,12H,11,13H2,1H3
AuxInfo	1/0/N:16,2,3,5,4,6,7,9,8,1,17,10,18,11,12,15,14,13,19,20,21,22,23,24/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;;s1d6;d7;d8s11;d9s12;d10;;s12;s15;t1;s15;d20;s10s17s21;s14s16;s13s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;/rC:-2.0594,-4.1866,0;-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;3.4075,3.0999,0;.8058,1.5908,0;-.2823,-1.76,0;-1.6566,-5.1019,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;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;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	CHEMBL5185671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185671.sdf