CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191781_s0 (2534111)

Formula C₁₈H₁₈O₃

MW 282.34

InChIKey XFXLIQLRMPBFFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.7305

PSA 35.53

MR 81.9255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.59951

PM7_Total_Energy_ev -3338.93429

PM7_Electronic_Energy_ev -23902.54395

PM7_Dipole_Debye 2.50529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 313.27

PM7_COSMO_Volue_cubic_ang 344.04

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.672417391304348

OPENEYE_Name (3~{S})-5,6-dimethoxy-3-(p-tolyl)indan-1-one

SMILES c1cc(ccc1C2c3cc(c(cc3C(=O)C2)OC)OC)C

Canonical_SMILES COc1cc2[C@@H](CC(=O)c2cc1OC)c1ccc(cc1)C

InChI 1/C18H18O3/c1-11-4-6-12(7-5-11)13-8-16(19)15-10-18(21-3)17(20-2)9-14(13)15/h4-7,9-10,13H,8H2,1-3H3

InChI_3D 1S/C18H18O3/c1-11-4-6-12(7-5-11)13-8-16(19)15-10-18(21-3)17(20-2)9-14(13)15/h4-7,9-10,13H,8H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:16,18,17,3,4,1,2,14,6,5,10,8,15,9,7,13,12,11,19,21,20/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;s5;s6d11;s7;s13;s8s9s14;s10;;;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:4.2064,3.1919,0;5.0739,1.6893,0;5.0769,3.6945,0;5.9445,2.1919,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;4.2093,2.1918,0;1.736,1.0058,0;5.9504,3.1971,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;6.8164,3.6971,0;-.8639,-1.5012,0;-1.732,1.0008,0;3.0028,-1.2637,0;-.8653,-.5012,0;-.8675,1.5033,0;3.773,3.4412,0;5.0732,1.1893,0;5.0754,4.1945,0;6.3767,1.9407,0;.8677,-.9979,0;.868,2.0137,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;6.5664,4.1301,0;7.0664,3.2641,0;7.2494,3.9471,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;

Duplicates CHEMBL5191781_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191781_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191781_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191781_s0.sdf

Formula	C₁₈H₁₈O₃
MW	282.34
InChIKey	XFXLIQLRMPBFFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.7305
PSA	35.53
MR	81.9255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.59951
PM7_Total_Energy_ev	-3338.93429
PM7_Electronic_Energy_ev	-23902.54395
PM7_Dipole_Debye	2.50529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	313.27
PM7_COSMO_Volue_cubic_ang	344.04
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.672417391304348
OPENEYE_Name	(3~{S})-5,6-dimethoxy-3-(p-tolyl)indan-1-one
SMILES	c1cc(ccc1C2c3cc(c(cc3C(=O)C2)OC)OC)C
Canonical_SMILES	COc1cc2[C@@H](CC(=O)c2cc1OC)c1ccc(cc1)C
InChI	1/C18H18O3/c1-11-4-6-12(7-5-11)13-8-16(19)15-10-18(21-3)17(20-2)9-14(13)15/h4-7,9-10,13H,8H2,1-3H3
InChI_3D	1S/C18H18O3/c1-11-4-6-12(7-5-11)13-8-16(19)15-10-18(21-3)17(20-2)9-14(13)15/h4-7,9-10,13H,8H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:16,18,17,3,4,1,2,14,6,5,10,8,15,9,7,13,12,11,19,21,20/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;s5;s6d11;s7;s13;s8s9s14;s10;;;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:4.2064,3.1919,0;5.0739,1.6893,0;5.0769,3.6945,0;5.9445,2.1919,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;4.2093,2.1918,0;1.736,1.0058,0;5.9504,3.1971,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;6.8164,3.6971,0;-.8639,-1.5012,0;-1.732,1.0008,0;3.0028,-1.2637,0;-.8653,-.5012,0;-.8675,1.5033,0;3.773,3.4412,0;5.0732,1.1893,0;5.0754,4.1945,0;6.3767,1.9407,0;.8677,-.9979,0;.868,2.0137,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;6.5664,4.1301,0;7.0664,3.2641,0;7.2494,3.9471,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;
Duplicates	CHEMBL5191781_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191781_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191781_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191781_s0.sdf