CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186304_p7 (2528150)

Formula C₂₄H₂₉N₄O₂

MW 405.52

InChIKey LMISKDLMYADPKN-JRRKLZLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

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 4.02

logP 3.9887

PSA 61.45

MR 122.011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.39099

PM7_Total_Energy_ev -4665.59507

PM7_Electronic_Energy_ev -38107.34237

PM7_Dipole_Debye 24.85608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.677

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 451.87

PM7_COSMO_Volue_cubic_ang 507.58

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 10.677

PM7_Energy_Gap_ev 6.346

PM7_Global_Hardness_ev 3.173

PM7_Global_Softness_ev 0.3151591553734636

PM7_Chemical_Potential_ev -7.504

PM7_Electronigativity_ev 7.504

PM7_Back_Donation_Energy_ev -0.79325

PM7_Electrophilicity_ev 8.873308540813111

OPENEYE_Name methyl 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)OC)C(C)(C)C

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

InChI 1/C24H28N4O2/c1-24(2,3)20-9-7-18(8-10-20)22-16-28(26-25-22)21-11-5-17(6-12-21)13-27-14-19(15-27)23(29)30-4/h5-12,16,19H,13-15H2,1-4H3/p+1/fC24H29N4O2/h27H/q+1

InChI_3D 1S/C24H28N4O2/c1-24(2,3)20-9-7-18(8-10-20)22-16-28(26-25-22)21-11-5-17(6-12-21)13-27-14-19(15-27)23(29)30-4/h5-12,16,19H,13-15H2,1-4H3/p+1

AuxInfo 1/1/N:19,20,21,22,5,6,1,2,3,4,7,8,23,16,17,9,11,10,18,12,13,14,15,24,25,26,28,27,29,30/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;;;s15s16s17;;;;;s11;s12s19s20s21;s14;d25;s9s13s26;s16s17s23;d15;s15s22;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;s22;s23;s23;s28;/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;4.5484,6.3568,0;2.5485,6.3538,0;3.5499,5.3554,0;3.5484,6.3553,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;6.0497,5.4931,0;.8,5.3512,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.55,5.3539,0;5.0471,7.2236,0;5.0497,5.4916,0;.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;2.5477,6.8538,0;2.0485,6.353,0;3.5507,4.8554,0;4.0499,5.3562,0;3.5476,6.8553,0;-.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;6.0505,4.9931,0;6.049,5.9931,0;6.5497,5.4939,0;.7993,5.8512,0;.3,5.3504,0;2.5508,4.8539,0;

Duplicates CHEMBL5186304_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p7.sdf

Formula	C₂₄H₂₉N₄O₂
MW	405.52
InChIKey	LMISKDLMYADPKN-JRRKLZLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
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	4.02
logP	3.9887
PSA	61.45
MR	122.011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.39099
PM7_Total_Energy_ev	-4665.59507
PM7_Electronic_Energy_ev	-38107.34237
PM7_Dipole_Debye	24.85608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.677
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	451.87
PM7_COSMO_Volue_cubic_ang	507.58
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	10.677
PM7_Energy_Gap_ev	6.346
PM7_Global_Hardness_ev	3.173
PM7_Global_Softness_ev	0.3151591553734636
PM7_Chemical_Potential_ev	-7.504
PM7_Electronigativity_ev	7.504
PM7_Back_Donation_Energy_ev	-0.79325
PM7_Electrophilicity_ev	8.873308540813111
OPENEYE_Name	methyl 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)OC)C(C)(C)C
Canonical_SMILES	COC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)n1nnc(c1)c1ccc(cc1)C(C)(C)C
InChI	1/C24H28N4O2/c1-24(2,3)20-9-7-18(8-10-20)22-16-28(26-25-22)21-11-5-17(6-12-21)13-27-14-19(15-27)23(29)30-4/h5-12,16,19H,13-15H2,1-4H3/p+1/fC24H29N4O2/h27H/q+1
InChI_3D	1S/C24H28N4O2/c1-24(2,3)20-9-7-18(8-10-20)22-16-28(26-25-22)21-11-5-17(6-12-21)13-27-14-19(15-27)23(29)30-4/h5-12,16,19H,13-15H2,1-4H3/p+1
AuxInfo	1/1/N:19,20,21,22,5,6,1,2,3,4,7,8,23,16,17,9,11,10,18,12,13,14,15,24,25,26,28,27,29,30/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;;;s15s16s17;;;;;s11;s12s19s20s21;s14;d25;s9s13s26;s16s17s23;d15;s15s22;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;s22;s23;s23;s28;/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;4.5484,6.3568,0;2.5485,6.3538,0;3.5499,5.3554,0;3.5484,6.3553,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;6.0497,5.4931,0;.8,5.3512,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.55,5.3539,0;5.0471,7.2236,0;5.0497,5.4916,0;.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;2.5477,6.8538,0;2.0485,6.353,0;3.5507,4.8554,0;4.0499,5.3562,0;3.5476,6.8553,0;-.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;6.0505,4.9931,0;6.049,5.9931,0;6.5497,5.4939,0;.7993,5.8512,0;.3,5.3504,0;2.5508,4.8539,0;
Duplicates	CHEMBL5186304_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p7.sdf