CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198222 (2541144)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey RUNXUUCDTNJFME-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.7802

PSA 58.56

MR 88.0607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.18201

PM7_Total_Energy_ev -3566.17638

PM7_Electronic_Energy_ev -25786.68122

PM7_Dipole_Debye 4.93457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 334.24

PM7_COSMO_Volue_cubic_ang 376.69

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 2.37638178613396

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1ccccc1C(C)(C)C

InChI 1/C18H21NO3/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)19-13-8-10-14(20)11-9-13/h4-11,20H,12H2,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H21NO3/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)19-13-8-10-14(20)11-9-13/h4-11,20H,12H2,1-3H3,(H,19,21)

AuxInfo 1/1/N:14,15,16,1,2,3,6,4,5,7,8,17,10,11,9,12,13,18,19,21,20,22/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;;s13;s9s14s15s16;s10s13;d13;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;

Duplicates CHEMBL5198222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198222.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	RUNXUUCDTNJFME-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.7802
PSA	58.56
MR	88.0607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.18201
PM7_Total_Energy_ev	-3566.17638
PM7_Electronic_Energy_ev	-25786.68122
PM7_Dipole_Debye	4.93457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	334.24
PM7_COSMO_Volue_cubic_ang	376.69
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	2.37638178613396
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1ccccc1C(C)(C)C
InChI	1/C18H21NO3/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)19-13-8-10-14(20)11-9-13/h4-11,20H,12H2,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H21NO3/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)19-13-8-10-14(20)11-9-13/h4-11,20H,12H2,1-3H3,(H,19,21)
AuxInfo	1/1/N:14,15,16,1,2,3,6,4,5,7,8,17,10,11,9,12,13,18,19,21,20,22/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;;s13;s9s14s15s16;s10s13;d13;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;
Duplicates	CHEMBL5198222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198222.sdf