CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111915_p7 (13017)

Formula C₂₃H₃₄N₂O₃

MW 386.53

InChIKey RWGPIPUFHDTADL-ZDPKNVFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 64

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 2.9265

PSA 79.07

MR 117.676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.74345

PM7_Total_Energy_ev -4540.30998

PM7_Electronic_Energy_ev -42093.84516

PM7_Dipole_Debye 13.01535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.826

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 404.42

PM7_COSMO_Volue_cubic_ang 515.62

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 6.826

PM7_Energy_Gap_ev 5.987

PM7_Global_Hardness_ev 2.9935

PM7_Global_Softness_ev 0.3340571237681644

PM7_Chemical_Potential_ev -3.8325

PM7_Electronigativity_ev 3.8325

PM7_Back_Donation_Energy_ev -0.748375

PM7_Electrophilicity_ev 2.453324912310005

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

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C[NH2+]CCn2ccc(=O)c(c2C)[O-]

Canonical_SMILES O=c1ccn(c(c1O)C)CC[NH2+]Cc1cc(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/f/h27h,24H

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:.8675,7.5079,0;-.8675,7.5079,0;0,7.0104,0;.8675,8.5131,0;-.8675,8.5131,0;0,9.0208,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;2.8831,8.5161,0;3.2531,9.8811,0;1.8882,10.2511,0;-1.2376,9.878,0;-2.2324,8.143,0;-2.6025,9.508,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;2.3856,9.3836,0;-1.735,9.0105,0;0,2.0104,0;0,5.0104,0;0,-1,0;0,10.7708,0;1.7328,-.0038,0;1.3001,7.2573,0;-1.3002,7.2573,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.4493,8.2674,0;3.3168,8.7649,0;3.1318,8.0824,0;3.5018,9.4473,0;3.0044,10.3148,0;3.6869,10.1298,0;2.3219,10.4998,0;1.4544,10.0024,0;1.6395,10.6849,0;-.8038,9.6293,0;-1.6713,10.1268,0;-.9888,10.3118,0;-2.6662,8.3918,0;-1.7987,7.8943,0;-2.4812,7.7093,0;-2.3538,9.9417,0;-2.8512,9.0742,0;-3.0362,9.7567,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;.433,11.0208,0;-.5,5.0104,0;

Duplicates CHEMBL111915_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p7.sdf

Formula	C₂₃H₃₄N₂O₃
MW	386.53
InChIKey	RWGPIPUFHDTADL-ZDPKNVFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	64
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	2.9265
PSA	79.07
MR	117.676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.74345
PM7_Total_Energy_ev	-4540.30998
PM7_Electronic_Energy_ev	-42093.84516
PM7_Dipole_Debye	13.01535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.826
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	404.42
PM7_COSMO_Volue_cubic_ang	515.62
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	6.826
PM7_Energy_Gap_ev	5.987
PM7_Global_Hardness_ev	2.9935
PM7_Global_Softness_ev	0.3340571237681644
PM7_Chemical_Potential_ev	-3.8325
PM7_Electronigativity_ev	3.8325
PM7_Back_Donation_Energy_ev	-0.748375
PM7_Electrophilicity_ev	2.453324912310005
OPENEYE_Name	1-[2-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylammonio]ethyl]-2-methyl-4-oxo-pyridin-3-olate
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C[NH2+]CCn2ccc(=O)c(c2C)[O-]
Canonical_SMILES	O=c1ccn(c(c1O)C)CC[NH2+]Cc1cc(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/f/h27h,24H
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:.8675,7.5079,0;-.8675,7.5079,0;0,7.0104,0;.8675,8.5131,0;-.8675,8.5131,0;0,9.0208,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;2.8831,8.5161,0;3.2531,9.8811,0;1.8882,10.2511,0;-1.2376,9.878,0;-2.2324,8.143,0;-2.6025,9.508,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;2.3856,9.3836,0;-1.735,9.0105,0;0,2.0104,0;0,5.0104,0;0,-1,0;0,10.7708,0;1.7328,-.0038,0;1.3001,7.2573,0;-1.3002,7.2573,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.4493,8.2674,0;3.3168,8.7649,0;3.1318,8.0824,0;3.5018,9.4473,0;3.0044,10.3148,0;3.6869,10.1298,0;2.3219,10.4998,0;1.4544,10.0024,0;1.6395,10.6849,0;-.8038,9.6293,0;-1.6713,10.1268,0;-.9888,10.3118,0;-2.6662,8.3918,0;-1.7987,7.8943,0;-2.4812,7.7093,0;-2.3538,9.9417,0;-2.8512,9.0742,0;-3.0362,9.7567,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;.433,11.0208,0;-.5,5.0104,0;
Duplicates	CHEMBL111915_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111915_p7.sdf