CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186304_p0 (2528149)

Formula C₂₄H₂₈N₄O₂

MW 404.51

InChIKey LMISKDLMYADPKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 3.7745

PSA 60.25

MR 121.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.34321

PM7_Total_Energy_ev -4658.69567

PM7_Electronic_Energy_ev -37701.86519

PM7_Dipole_Debye 2.74731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 451.07

PM7_COSMO_Volue_cubic_ang 505.23

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.018982676374592

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

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)OC)C(C)(C)C

Canonical_SMILES COC(=O)C1CN(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

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

AuxInfo 1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;-1.5844,8.167,0;.8012,4.6012,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;.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;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;-.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;-1.9374,7.8129,0;-1.2314,8.5211,0;-1.9385,8.5201,0;.3012,4.6004,0;1.3012,4.602,0;

Duplicates CHEMBL5186304_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p0.sdf

Formula	C₂₄H₂₈N₄O₂
MW	404.51
InChIKey	LMISKDLMYADPKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	3.7745
PSA	60.25
MR	121.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.34321
PM7_Total_Energy_ev	-4658.69567
PM7_Electronic_Energy_ev	-37701.86519
PM7_Dipole_Debye	2.74731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	451.07
PM7_COSMO_Volue_cubic_ang	505.23
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.018982676374592
OPENEYE_Name	methyl 1-[[4-[4-(4-~{tert}-butylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylate
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)OC)C(C)(C)C
Canonical_SMILES	COC(=O)C1CN(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
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
AuxInfo	1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;-1.5844,8.167,0;.8012,4.6012,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;.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;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;-.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;-1.9374,7.8129,0;-1.2314,8.5211,0;-1.9385,8.5201,0;.3012,4.6004,0;1.3012,4.602,0;
Duplicates	CHEMBL5186304_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186304_p0.sdf