CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199979_s0 (2542974)

Formula C₁₈H₁₈O₃

MW 282.34

InChIKey VOUNCWFEOXXNNW-UHFFFAOYNA-N

Entry_Date 2023-10-01

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 3.19

logP 3.7305

PSA 35.53

MR 81.9255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.12789

PM7_Total_Energy_ev -3338.99219

PM7_Electronic_Energy_ev -24528.57915

PM7_Dipole_Debye 3.37877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 301.2

PM7_COSMO_Volue_cubic_ang 345.8

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.744735265816695

OPENEYE_Name (3~{S})-4,6-dimethoxy-3-(o-tolyl)indan-1-one

SMILES c1ccc(c(c1)C2c3c(cc(cc3OC)OC)C(=O)C2)C

Canonical_SMILES COc1cc(OC)c2c(c1)C(=O)C[C@H]2c1ccccc1C

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

InChI_3D 1S/C18H18O3/c1-11-6-4-5-7-13(11)14-10-16(19)15-8-12(20-2)9-17(21-3)18(14)15/h4-9,14H,10H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,18,2,1,4,3,5,6,14,10,11,8,15,7,13,12,9,19,20,21/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s7;d4s8;s5d6;s6d9;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:5.9444,1.1809,0;5.9503,2.1809,0;5.0784,.6809,0;5.0812,2.686,0;.868,-1.5037,0;;1.736,-1.0071,0;4.2093,1.186,0;1.736,0,0;4.2063,2.1912,0;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;3.3418,2.6937,0;-.8639,-2.507,0;.002,2.0079,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,1.5079,0;6.3767,.9296,0;6.3844,2.429,0;5.0776,.1809,0;5.0842,3.186,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.5931,3.126,0;3.0905,2.2614,0;2.9095,2.945,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-.248,1.5749,0;.252,2.4409,0;-.431,2.2579,0;

Duplicates CHEMBL5199979_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199979_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199979_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199979_s0.sdf

Formula	C₁₈H₁₈O₃
MW	282.34
InChIKey	VOUNCWFEOXXNNW-UHFFFAOYNA-N
Entry_Date	2023-10-01
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	3.19
logP	3.7305
PSA	35.53
MR	81.9255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.12789
PM7_Total_Energy_ev	-3338.99219
PM7_Electronic_Energy_ev	-24528.57915
PM7_Dipole_Debye	3.37877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	301.2
PM7_COSMO_Volue_cubic_ang	345.8
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.744735265816695
OPENEYE_Name	(3~{S})-4,6-dimethoxy-3-(o-tolyl)indan-1-one
SMILES	c1ccc(c(c1)C2c3c(cc(cc3OC)OC)C(=O)C2)C
Canonical_SMILES	COc1cc(OC)c2c(c1)C(=O)C[C@H]2c1ccccc1C
InChI	1/C18H18O3/c1-11-6-4-5-7-13(11)14-10-16(19)15-8-12(20-2)9-17(21-3)18(14)15/h4-9,14H,10H2,1-3H3
InChI_3D	1S/C18H18O3/c1-11-6-4-5-7-13(11)14-10-16(19)15-8-12(20-2)9-17(21-3)18(14)15/h4-9,14H,10H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,18,2,1,4,3,5,6,14,10,11,8,15,7,13,12,9,19,20,21/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s7;d4s8;s5d6;s6d9;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:5.9444,1.1809,0;5.9503,2.1809,0;5.0784,.6809,0;5.0812,2.686,0;.868,-1.5037,0;;1.736,-1.0071,0;4.2093,1.186,0;1.736,0,0;4.2063,2.1912,0;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;3.3418,2.6937,0;-.8639,-2.507,0;.002,2.0079,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,1.5079,0;6.3767,.9296,0;6.3844,2.429,0;5.0776,.1809,0;5.0842,3.186,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.5931,3.126,0;3.0905,2.2614,0;2.9095,2.945,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-.248,1.5749,0;.252,2.4409,0;-.431,2.2579,0;
Duplicates	CHEMBL5199979_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199979_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199979_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199979_s0.sdf