CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194896_p7 (2537549)

Formula C₂₁H₂₂N₄O₂

MW 362.43

InChIKey ZNBKFZAGDAFWGO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 3.1652

PSA 72.45

MR 108.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.52759

PM7_Total_Energy_ev -4207.83412

PM7_Electronic_Energy_ev -31966.20277

PM7_Dipole_Debye 17.9748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.915

PM7_COSMO_Area_square_ang 395.1

PM7_COSMO_Volue_cubic_ang 437.49

PM7_Electron_Affinity_ev 1.915

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -5.1745

PM7_Electronigativity_ev 5.1745

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 4.107294101856113

OPENEYE_Name 1-[[4-[4-(4-ethylphenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)[O-])CC

Canonical_SMILES CCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O

InChI 1/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)/f/h24H

InChI_3D 1S/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)/p+1

AuxInfo 1/1/N:19,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,22,23,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+OO-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;;s11s19;s12;s14;d22;s9s13s23;s16s17s21;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;1.7953,8.3526,0;1.7984,6.3527,0;.797,7.3511,0;1.7969,7.3526,0;-2.6439,-5.0014,0;-2.055,-4.1932,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;2.6606,8.854,0;.9286,8.8513,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;2.2984,6.3535,0;1.7992,5.8527,0;.297,7.3503,0;.7962,7.8511,0;2.2969,7.3534,0;-3.048,-4.707,0;-2.2397,-5.2959,0;-2.9383,-5.4056,0;-2.4591,-3.8988,0;-1.6509,-4.4876,0;.3012,4.6004,0;1.3012,4.602,0;.2985,6.3504,0;

Duplicates CHEMBL5194896_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p7.sdf

Formula	C₂₁H₂₂N₄O₂
MW	362.43
InChIKey	ZNBKFZAGDAFWGO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	3.1652
PSA	72.45
MR	108.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.52759
PM7_Total_Energy_ev	-4207.83412
PM7_Electronic_Energy_ev	-31966.20277
PM7_Dipole_Debye	17.9748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.915
PM7_COSMO_Area_square_ang	395.1
PM7_COSMO_Volue_cubic_ang	437.49
PM7_Electron_Affinity_ev	1.915
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-5.1745
PM7_Electronigativity_ev	5.1745
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	4.107294101856113
OPENEYE_Name	1-[[4-[4-(4-ethylphenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)[O-])CC
Canonical_SMILES	CCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O
InChI	1/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)/f/h24H
InChI_3D	1S/C21H22N4O2/c1-2-15-3-7-17(8-4-15)20-14-25(23-22-20)19-9-5-16(6-10-19)11-24-12-18(13-24)21(26)27/h3-10,14,18H,2,11-13H2,1H3,(H,26,27)/p+1
AuxInfo	1/1/N:19,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,22,23,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+OO-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;;s11s19;s12;s14;d22;s9s13s23;s16s17s21;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;1.7953,8.3526,0;1.7984,6.3527,0;.797,7.3511,0;1.7969,7.3526,0;-2.6439,-5.0014,0;-2.055,-4.1932,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;2.6606,8.854,0;.9286,8.8513,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;2.2984,6.3535,0;1.7992,5.8527,0;.297,7.3503,0;.7962,7.8511,0;2.2969,7.3534,0;-3.048,-4.707,0;-2.2397,-5.2959,0;-2.9383,-5.4056,0;-2.4591,-3.8988,0;-1.6509,-4.4876,0;.3012,4.6004,0;1.3012,4.602,0;.2985,6.3504,0;
Duplicates	CHEMBL5194896_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194896_p7.sdf