CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199760 (2542755)

Formula C₁₈H₂₁NO₄

MW 315.37

InChIKey CCXFULBIXLDETR-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.4858

PSA 78.79

MR 90.0837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.11686

PM7_Total_Energy_ev -3861.56995

PM7_Electronic_Energy_ev -28110.8786

PM7_Dipole_Debye 4.89795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 341.31

PM7_COSMO_Volue_cubic_ang 387.4

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.4028105473338033

OPENEYE_Name 2-(2-~{tert}-butyl-5-hydroxy-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1cc(cc(c1C(C)(C)C)OCC(=O)Nc2ccc(cc2)O)O

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1cc(O)ccc1C(C)(C)C

InChI 1/C18H21NO4/c1-18(2,3)15-9-8-14(21)10-16(15)23-11-17(22)19-12-4-6-13(20)7-5-12/h4-10,20-21H,11H2,1-3H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H21NO4/c1-18(2,3)15-9-8-14(21)10-16(15)23-11-17(22)19-12-4-6-13(20)7-5-12/h4-10,20-21H,11H2,1-3H3,(H,19,22)

AuxInfo 1/1/N:14,15,16,2,3,5,6,4,1,7,17,9,10,11,8,12,13,18,19,21,22,20,23/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;s22;/rC:-.8675,.4975,0;4.3287,4.2579,0;3.4612,5.7604,0;;5.1992,4.7605,0;4.3317,6.263,0;.8675,1.5027,0;-.8675,1.5027,0;3.4641,4.7604,0;5.2052,5.7656,0;.8675,.4975,0;0,2.0104,0;1.7321,4.7604,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;.866,4.2604,0;-1.735,2.0001,0;2.5981,4.2604,0;1.7321,5.7604,0;6.0712,6.2656,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;4.328,3.7579,0;3.0278,6.0098,0;0,-.5,0;5.6315,4.5092,0;4.3303,6.763,0;1.3012,1.7514,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;.616,4.6934,0;1.116,3.8274,0;2.5981,3.7604,0;6.5042,6.0156,0;2.1662,.2456,0;

Duplicates CHEMBL5199760

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.sdf

Formula	C₁₈H₂₁NO₄
MW	315.37
InChIKey	CCXFULBIXLDETR-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.4858
PSA	78.79
MR	90.0837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.11686
PM7_Total_Energy_ev	-3861.56995
PM7_Electronic_Energy_ev	-28110.8786
PM7_Dipole_Debye	4.89795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	341.31
PM7_COSMO_Volue_cubic_ang	387.4
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.4028105473338033
OPENEYE_Name	2-(2-~{tert}-butyl-5-hydroxy-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(cc(c1C(C)(C)C)OCC(=O)Nc2ccc(cc2)O)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1cc(O)ccc1C(C)(C)C
InChI	1/C18H21NO4/c1-18(2,3)15-9-8-14(21)10-16(15)23-11-17(22)19-12-4-6-13(20)7-5-12/h4-10,20-21H,11H2,1-3H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H21NO4/c1-18(2,3)15-9-8-14(21)10-16(15)23-11-17(22)19-12-4-6-13(20)7-5-12/h4-10,20-21H,11H2,1-3H3,(H,19,22)
AuxInfo	1/1/N:14,15,16,2,3,5,6,4,1,7,17,9,10,11,8,12,13,18,19,21,22,20,23/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;s22;/rC:-.8675,.4975,0;4.3287,4.2579,0;3.4612,5.7604,0;;5.1992,4.7605,0;4.3317,6.263,0;.8675,1.5027,0;-.8675,1.5027,0;3.4641,4.7604,0;5.2052,5.7656,0;.8675,.4975,0;0,2.0104,0;1.7321,4.7604,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;.866,4.2604,0;-1.735,2.0001,0;2.5981,4.2604,0;1.7321,5.7604,0;6.0712,6.2656,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;4.328,3.7579,0;3.0278,6.0098,0;0,-.5,0;5.6315,4.5092,0;4.3303,6.763,0;1.3012,1.7514,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;.616,4.6934,0;1.116,3.8274,0;2.5981,3.7604,0;6.5042,6.0156,0;2.1662,.2456,0;
Duplicates	CHEMBL5199760
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.sdf