CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111915_p0 (13016)

Formula C₂₃H₃₄N₂O₃

MW 386.53

InChIKey RWGPIPUFHDTADL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.3436

PSA 74.49

MR 116.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.65593

PM7_Total_Energy_ev -4542.42428

PM7_Electronic_Energy_ev -39075.14096

PM7_Dipole_Debye 7.24501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 436.77

PM7_COSMO_Volue_cubic_ang 508.42

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.1380625295508273

OPENEYE_Name 1-[2-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylamino]ethyl]-3-hydroxy-2-methyl-pyridin-4-one

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CNCCn2ccc(=O)c(c2C)O

Canonical_SMILES O=c1ccn(c(c1O)C)CCNCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C23H34N2O3/c1-15-20(27)19(26)8-10-25(15)11-9-24-14-16-12-17(22(2,3)4)21(28)18(13-16)23(5,6)7/h8,10,12-13,24,27-28H,9,11,14H2,1-7H3

InChI_3D 1S/C23H34N2O3/c1-15-20(27)19(26)8-10-25(15)11-9-24-14-16-12-17(22(2,3)4)21(28)18(13-16)23(5,6)7/h8,10,12-13,24,27-28H,9,11,14H2,1-7H3

AuxInfo 1/0/N:12,13,14,15,16,17,18,7,21,8,20,1,2,19,10,3,4,5,11,9,6,22,23,25,24,26,28,27/E:(2,3,4,5,6,7)(12,13)(17,18)(22,23)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;d9;s7s9;s10;;;;;;;s3;;s20;s4s13s14s15;s5s16s17s18;s8s10s20;s19s21;d11;s6;s9;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;s28;/rC:1.7291,7.0104,0;2.5966,5.5079,0;1.732,6.0104,0;2.5997,7.513,0;3.4672,6.0105,0;3.4731,7.0156,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;1.5945,9.2601,0;3.5945,9.266,0;2.5916,10.263,0;4.4776,4.2665,0;5.4827,5.9956,0;5.8447,4.6285,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;2.5945,9.263,0;4.9801,5.131,0;0,2.0104,0;0,5.0104,0;0,-1,0;4.3391,7.5156,0;1.7328,-.0038,0;1.2958,7.2598,0;2.5959,5.0079,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.596,8.7601,0;1.593,9.7601,0;1.0945,9.2586,0;3.593,9.766,0;3.596,8.766,0;4.0945,9.2674,0;2.0916,10.2615,0;3.0916,10.2645,0;2.5901,10.763,0;4.0453,4.5177,0;4.9099,4.0152,0;4.2263,3.8342,0;5.915,5.7443,0;5.0504,6.2468,0;5.734,6.4278,0;5.5934,4.1962,0;6.096,5.0607,0;6.277,4.3772,0;1.116,5.0774,0;.616,5.9434,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.433,5.2604,0;4.3391,8.0156,0;2.1662,.2456,0;

Duplicates CHEMBL111915_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p0.sdf

Formula	C₂₃H₃₄N₂O₃
MW	386.53
InChIKey	RWGPIPUFHDTADL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.3436
PSA	74.49
MR	116.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.65593
PM7_Total_Energy_ev	-4542.42428
PM7_Electronic_Energy_ev	-39075.14096
PM7_Dipole_Debye	7.24501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	436.77
PM7_COSMO_Volue_cubic_ang	508.42
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.1380625295508273
OPENEYE_Name	1-[2-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylamino]ethyl]-3-hydroxy-2-methyl-pyridin-4-one
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CNCCn2ccc(=O)c(c2C)O
Canonical_SMILES	O=c1ccn(c(c1O)C)CCNCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C23H34N2O3/c1-15-20(27)19(26)8-10-25(15)11-9-24-14-16-12-17(22(2,3)4)21(28)18(13-16)23(5,6)7/h8,10,12-13,24,27-28H,9,11,14H2,1-7H3
InChI_3D	1S/C23H34N2O3/c1-15-20(27)19(26)8-10-25(15)11-9-24-14-16-12-17(22(2,3)4)21(28)18(13-16)23(5,6)7/h8,10,12-13,24,27-28H,9,11,14H2,1-7H3
AuxInfo	1/0/N:12,13,14,15,16,17,18,7,21,8,20,1,2,19,10,3,4,5,11,9,6,22,23,25,24,26,28,27/E:(2,3,4,5,6,7)(12,13)(17,18)(22,23)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;d9;s7s9;s10;;;;;;;s3;;s20;s4s13s14s15;s5s16s17s18;s8s10s20;s19s21;d11;s6;s9;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;s28;/rC:1.7291,7.0104,0;2.5966,5.5079,0;1.732,6.0104,0;2.5997,7.513,0;3.4672,6.0105,0;3.4731,7.0156,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;1.5945,9.2601,0;3.5945,9.266,0;2.5916,10.263,0;4.4776,4.2665,0;5.4827,5.9956,0;5.8447,4.6285,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;2.5945,9.263,0;4.9801,5.131,0;0,2.0104,0;0,5.0104,0;0,-1,0;4.3391,7.5156,0;1.7328,-.0038,0;1.2958,7.2598,0;2.5959,5.0079,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.596,8.7601,0;1.593,9.7601,0;1.0945,9.2586,0;3.593,9.766,0;3.596,8.766,0;4.0945,9.2674,0;2.0916,10.2615,0;3.0916,10.2645,0;2.5901,10.763,0;4.0453,4.5177,0;4.9099,4.0152,0;4.2263,3.8342,0;5.915,5.7443,0;5.0504,6.2468,0;5.734,6.4278,0;5.5934,4.1962,0;6.096,5.0607,0;6.277,4.3772,0;1.116,5.0774,0;.616,5.9434,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.433,5.2604,0;4.3391,8.0156,0;2.1662,.2456,0;
Duplicates	CHEMBL111915_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p0.sdf