CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192549_m1_p7 (2534949)

Formula C₂₃H₂₆N₄O₂

MW 390.48

InChIKey MPBCEQMXPJMLOJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

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 1.56

logP 3.9003

PSA 72.45

MR 117.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.63749

PM7_Total_Energy_ev -4507.29266

PM7_Electronic_Energy_ev -35864.77369

PM7_Dipole_Debye 19.23128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -2.075

PM7_COSMO_Area_square_ang 427.05

PM7_COSMO_Volue_cubic_ang 480.97

PM7_Electron_Affinity_ev 2.075

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 6.319

PM7_Global_Hardness_ev 3.1595

PM7_Global_Softness_ev 0.3165057762304162

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -0.789875

PM7_Electrophilicity_ev 4.336127591391043

OPENEYE_Name 1-[[4-[4-(4-~{tert}-butylphenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

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

Canonical_SMILES OC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)n1nnc(c1)c1ccc(cc1)C(C)(C)C

InChI 1/C23H26N4O2/c1-23(2,3)19-8-6-17(7-9-19)21-15-27(25-24-21)20-10-4-16(5-11-20)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29)/f/h26H

InChI_3D 1S/C23H26N4O2/c1-23(2,3)19-8-6-17(7-9-19)21-15-27(25-24-21)20-10-4-16(5-11-20)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29)/p+1

AuxInfo 1/1/N:19,20,21,5,6,1,2,3,4,7,8,22,16,17,9,11,10,18,12,13,14,15,23,24,25,27,26,28,29/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(28,29)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;;;s15s16s17;;;;s11;s12s19s20s21;s14;d24;s9s13s25;s16s17s22;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;.8027,3.6012,0;-1.4662,-3.3849,0;.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;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;.8012,4.6012,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;.9286,8.8513,0;2.6606,8.854,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;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;-.9523,-4.3779,0;-1.5412,-5.1862,0;-.8426,-5.0765,0;-3.1577,-4.0085,0;-2.5688,-3.2002,0;-3.2674,-3.3099,0;-2.2397,-5.2959,0;-3.048,-4.707,0;-2.9383,-5.4056,0;.3012,4.6004,0;1.3012,4.602,0;.2985,6.3504,0;

Duplicates CHEMBL5192549_m1_p7;CHEMBL5222161_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p7.sdf

Formula	C₂₃H₂₆N₄O₂
MW	390.48
InChIKey	MPBCEQMXPJMLOJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
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	1.56
logP	3.9003
PSA	72.45
MR	117.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.63749
PM7_Total_Energy_ev	-4507.29266
PM7_Electronic_Energy_ev	-35864.77369
PM7_Dipole_Debye	19.23128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-2.075
PM7_COSMO_Area_square_ang	427.05
PM7_COSMO_Volue_cubic_ang	480.97
PM7_Electron_Affinity_ev	2.075
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	6.319
PM7_Global_Hardness_ev	3.1595
PM7_Global_Softness_ev	0.3165057762304162
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-0.789875
PM7_Electrophilicity_ev	4.336127591391043
OPENEYE_Name	1-[[4-[4-(4-~{tert}-butylphenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)[O-])C(C)(C)C
Canonical_SMILES	OC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)n1nnc(c1)c1ccc(cc1)C(C)(C)C
InChI	1/C23H26N4O2/c1-23(2,3)19-8-6-17(7-9-19)21-15-27(25-24-21)20-10-4-16(5-11-20)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29)/f/h26H
InChI_3D	1S/C23H26N4O2/c1-23(2,3)19-8-6-17(7-9-19)21-15-27(25-24-21)20-10-4-16(5-11-20)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29)/p+1
AuxInfo	1/1/N:19,20,21,5,6,1,2,3,4,7,8,22,16,17,9,11,10,18,12,13,14,15,23,24,25,27,26,28,29/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(28,29)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;;;s15s16s17;;;;s11;s12s19s20s21;s14;d24;s9s13s25;s16s17s22;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;.8027,3.6012,0;-1.4662,-3.3849,0;.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;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;.8012,4.6012,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;.9286,8.8513,0;2.6606,8.854,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;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;-.9523,-4.3779,0;-1.5412,-5.1862,0;-.8426,-5.0765,0;-3.1577,-4.0085,0;-2.5688,-3.2002,0;-3.2674,-3.3099,0;-2.2397,-5.2959,0;-3.048,-4.707,0;-2.9383,-5.4056,0;.3012,4.6004,0;1.3012,4.602,0;.2985,6.3504,0;
Duplicates	CHEMBL5192549_m1_p7;CHEMBL5222161_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p7.sdf