CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193665 (2536184)

Formula C₂₀H₂₂N₄O₂

MW 350.42

InChIKey WUBXKELJPWUGAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.48

PSA 69.04

MR 101.011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.72911

PM7_Total_Energy_ev -4087.316

PM7_Electronic_Energy_ev -32910.07079

PM7_Dipole_Debye 1.47822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.992

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 366.71

PM7_COSMO_Volue_cubic_ang 439.11

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 7.992

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 3.197432400238237

OPENEYE_Name methyl 4-[4-[3-(4-methylanilino)propyl]triazol-1-yl]benzoate

SMILES c1cc(ccc1C(=O)OC)n2cc(nn2)CCCNc3ccc(cc3)C

Canonical_SMILES COC(=O)c1ccc(cc1)n1nnc(c1)CCCNc1ccc(cc1)C

InChI 1/C20H22N4O2/c1-15-5-9-17(10-6-15)21-13-3-4-18-14-24(23-22-18)19-11-7-16(8-12-19)20(25)26-2/h5-12,14,21H,3-4,13H2,1-2H3

InChI_3D 1S/C20H22N4O2/c1-15-5-9-17(10-6-15)21-13-3-4-18-14-24(23-22-18)19-11-7-16(8-12-19)20(25)26-2/h5-12,14,21H,3-4,13H2,1-2H3

AuxInfo 1/0/N:16,17,19,18,3,4,1,2,7,8,5,6,20,9,11,10,13,14,12,15,24,21,22,23,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;s11;;s14;s18;s19;s14;d21;s9s12s22;s13s20;d15;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:-.064,3.1024,0;1.671,3.105,0;-.2368,-6.13,0;-1.8228,-6.8336,0;-.0625,2.0972,0;1.6725,2.0998,0;-.6445,-5.2111,0;-2.2304,-5.9147,0;;.8027,3.6012,0;-.8281,-6.9365,0;.8058,1.5908,0;-1.6433,-5.0989,0;.3065,-.9518,0;.8012,4.6012,0;-.4225,-7.8506,0;1.6649,6.1025,0;-.2823,-1.76,0;-.8712,-2.5683,0;-1.46,-3.3765,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;-.0656,5.0999,0;1.6664,5.1025,0;-.4971,3.3523,0;2.1032,3.3563,0;.2603,-6.1836,0;-2.1166,-7.2381,0;-.4959,1.8478,0;2.1066,1.8518,0;-.3489,-4.8079,0;-2.7278,-5.8633,0;-.4756,.1543,0;-.8796,-8.0534,0;.0345,-7.6478,0;-.2197,-8.3076,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-2.5461,-4.1319,0;

Duplicates CHEMBL5193665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193665.sdf

Formula	C₂₀H₂₂N₄O₂
MW	350.42
InChIKey	WUBXKELJPWUGAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.48
PSA	69.04
MR	101.011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.72911
PM7_Total_Energy_ev	-4087.316
PM7_Electronic_Energy_ev	-32910.07079
PM7_Dipole_Debye	1.47822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.992
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	366.71
PM7_COSMO_Volue_cubic_ang	439.11
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	7.992
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	3.197432400238237
OPENEYE_Name	methyl 4-[4-[3-(4-methylanilino)propyl]triazol-1-yl]benzoate
SMILES	c1cc(ccc1C(=O)OC)n2cc(nn2)CCCNc3ccc(cc3)C
Canonical_SMILES	COC(=O)c1ccc(cc1)n1nnc(c1)CCCNc1ccc(cc1)C
InChI	1/C20H22N4O2/c1-15-5-9-17(10-6-15)21-13-3-4-18-14-24(23-22-18)19-11-7-16(8-12-19)20(25)26-2/h5-12,14,21H,3-4,13H2,1-2H3
InChI_3D	1S/C20H22N4O2/c1-15-5-9-17(10-6-15)21-13-3-4-18-14-24(23-22-18)19-11-7-16(8-12-19)20(25)26-2/h5-12,14,21H,3-4,13H2,1-2H3
AuxInfo	1/0/N:16,17,19,18,3,4,1,2,7,8,5,6,20,9,11,10,13,14,12,15,24,21,22,23,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;s11;;s14;s18;s19;s14;d21;s9s12s22;s13s20;d15;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:-.064,3.1024,0;1.671,3.105,0;-.2368,-6.13,0;-1.8228,-6.8336,0;-.0625,2.0972,0;1.6725,2.0998,0;-.6445,-5.2111,0;-2.2304,-5.9147,0;;.8027,3.6012,0;-.8281,-6.9365,0;.8058,1.5908,0;-1.6433,-5.0989,0;.3065,-.9518,0;.8012,4.6012,0;-.4225,-7.8506,0;1.6649,6.1025,0;-.2823,-1.76,0;-.8712,-2.5683,0;-1.46,-3.3765,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;-.0656,5.0999,0;1.6664,5.1025,0;-.4971,3.3523,0;2.1032,3.3563,0;.2603,-6.1836,0;-2.1166,-7.2381,0;-.4959,1.8478,0;2.1066,1.8518,0;-.3489,-4.8079,0;-2.7278,-5.8633,0;-.4756,.1543,0;-.8796,-8.0534,0;.0345,-7.6478,0;-.2197,-8.3076,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-2.5461,-4.1319,0;
Duplicates	CHEMBL5193665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193665.sdf