CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108774_s0_t1 (9399)

Formula C₁₅H₁₇NO₂

MW 243.3

InChIKey TVLAAHWAFIBZFF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

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 2.96

logP 3.4963

PSA 49.33

MR 72.6535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.71467

PM7_Total_Energy_ev -2848.74716

PM7_Electronic_Energy_ev -19153.09235

PM7_Dipole_Debye 4.81828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 277.98

PM7_COSMO_Volue_cubic_ang 302.7

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.645613674446439

OPENEYE_Name 2-hydroxy-5,5-dimethyl-~{N}-phenyl-cyclohexa-1,3-diene-1-carboxamide

SMILES c1ccc(cc1)NC(=O)C2=C(C=CC(C2)(C)C)O

Canonical_SMILES O=C(C1=C(O)C=CC(C1)(C)C)Nc1ccccc1

InChI 1/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,17H,10H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,17H,10H2,1-2H3,(H,16,18)

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,8,11,6,12,9,10,13,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;d9s10s11;s8s11;s13;s13;s6s10;s9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7335,6.0131,0;-.866,6.5208,0;-1.7335,5.0079,0;-.866,3.5104,0;.0015,5.0079,0;-.866,4.5104,0;.0015,6.0131,0;.6065,7.6552,0;1.7243,5.7058,0;0,3.0104,0;-2.5988,4.5066,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.2618,0;-.866,7.0208,0;.494,5.0942,0;.1716,4.5377,0;.1373,7.8281,0;1.0756,7.4823,0;.7793,8.1244,0;1.8121,6.1981,0;1.6365,5.2136,0;2.2165,5.618,0;.433,3.2604,0;-2.5981,4.0066,0;

Duplicates CHEMBL108774_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t1.sdf

Formula	C₁₅H₁₇NO₂
MW	243.3
InChIKey	TVLAAHWAFIBZFF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
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	2.96
logP	3.4963
PSA	49.33
MR	72.6535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.71467
PM7_Total_Energy_ev	-2848.74716
PM7_Electronic_Energy_ev	-19153.09235
PM7_Dipole_Debye	4.81828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	277.98
PM7_COSMO_Volue_cubic_ang	302.7
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.645613674446439
OPENEYE_Name	2-hydroxy-5,5-dimethyl-~{N}-phenyl-cyclohexa-1,3-diene-1-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2=C(C=CC(C2)(C)C)O
Canonical_SMILES	O=C(C1=C(O)C=CC(C1)(C)C)Nc1ccccc1
InChI	1/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,17H,10H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H17NO2/c1-15(2)9-8-13(17)12(10-15)14(18)16-11-6-4-3-5-7-11/h3-9,17H,10H2,1-2H3,(H,16,18)
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,8,11,6,12,9,10,13,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;d9s10s11;s8s11;s13;s13;s6s10;s9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7335,6.0131,0;-.866,6.5208,0;-1.7335,5.0079,0;-.866,3.5104,0;.0015,5.0079,0;-.866,4.5104,0;.0015,6.0131,0;.6065,7.6552,0;1.7243,5.7058,0;0,3.0104,0;-2.5988,4.5066,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.2618,0;-.866,7.0208,0;.494,5.0942,0;.1716,4.5377,0;.1373,7.8281,0;1.0756,7.4823,0;.7793,8.1244,0;1.8121,6.1981,0;1.6365,5.2136,0;2.2165,5.618,0;.433,3.2604,0;-2.5981,4.0066,0;
Duplicates	CHEMBL108774_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108774_s0_t1.sdf