CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196575 (2539379)

Formula C₁₇H₁₉NO₂

MW 269.34

InChIKey OCSCODYKSYWGTQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.7698

PSA 49.33

MR 81.8447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.19479

PM7_Total_Energy_ev -3122.00218

PM7_Electronic_Energy_ev -21576.27607

PM7_Dipole_Debye 3.16388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 316.44

PM7_COSMO_Volue_cubic_ang 345.4

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.319844308667119

OPENEYE_Name ~{N}-(3-hydroxyphenyl)-2-(4-isopropylphenyl)acetamide

SMILES c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)C(C)C

Canonical_SMILES O=C(Nc1cccc(c1)O)Cc1ccc(cc1)C(C)C

InChI 1/C17H19NO2/c1-12(2)14-8-6-13(7-9-14)10-17(20)18-15-4-3-5-16(19)11-15/h3-9,11-12,19H,10H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H19NO2/c1-12(2)14-8-6-13(7-9-14)10-17(20)18-15-4-3-5-16(19)11-15/h3-9,11-12,19H,10H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:14,15,1,6,7,2,3,4,5,16,8,17,9,10,11,12,13,18,20,19/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;;s9s13;s10s14s15;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;/rC:-.8675,.4975,0;4.3273,-1.505,0;3.4576,-3.0063,0;5.1971,-2.0089,0;4.3274,-3.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;5.2015,-3.014,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;7.2171,-3.0259,0;6.2146,-4.7565,0;2.5966,-1.505,0;6.7158,-3.8912,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;4.3273,-1.005,0;3.0239,-3.255,0;5.6297,-1.7582,0;4.3252,-4.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7844,-2.7753,0;7.6497,-3.2765,0;7.4677,-2.5932,0;6.6472,-5.0071,0;5.7819,-4.5059,0;5.9639,-5.1891,0;2.8473,-1.0724,0;2.346,-1.9377,0;7.1485,-4.1418,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates CHEMBL5196575

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196575.sdf

Formula	C₁₇H₁₉NO₂
MW	269.34
InChIKey	OCSCODYKSYWGTQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.7698
PSA	49.33
MR	81.8447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.19479
PM7_Total_Energy_ev	-3122.00218
PM7_Electronic_Energy_ev	-21576.27607
PM7_Dipole_Debye	3.16388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	316.44
PM7_COSMO_Volue_cubic_ang	345.4
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.319844308667119
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(4-isopropylphenyl)acetamide
SMILES	c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)C(C)C
Canonical_SMILES	O=C(Nc1cccc(c1)O)Cc1ccc(cc1)C(C)C
InChI	1/C17H19NO2/c1-12(2)14-8-6-13(7-9-14)10-17(20)18-15-4-3-5-16(19)11-15/h3-9,11-12,19H,10H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H19NO2/c1-12(2)14-8-6-13(7-9-14)10-17(20)18-15-4-3-5-16(19)11-15/h3-9,11-12,19H,10H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:14,15,1,6,7,2,3,4,5,16,8,17,9,10,11,12,13,18,20,19/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;;s9s13;s10s14s15;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;/rC:-.8675,.4975,0;4.3273,-1.505,0;3.4576,-3.0063,0;5.1971,-2.0089,0;4.3274,-3.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;5.2015,-3.014,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;7.2171,-3.0259,0;6.2146,-4.7565,0;2.5966,-1.505,0;6.7158,-3.8912,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;4.3273,-1.005,0;3.0239,-3.255,0;5.6297,-1.7582,0;4.3252,-4.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7844,-2.7753,0;7.6497,-3.2765,0;7.4677,-2.5932,0;6.6472,-5.0071,0;5.7819,-4.5059,0;5.9639,-5.1891,0;2.8473,-1.0724,0;2.346,-1.9377,0;7.1485,-4.1418,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	CHEMBL5196575
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196575.sdf