CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196308_s0 (2539074)

Formula C₁₈H₁₆O₅

MW 312.32

InChIKey IGAQPMHKYNYIGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.1508

PSA 53.99

MR 83.0225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.49812

PM7_Total_Energy_ev -3901.46897

PM7_Electronic_Energy_ev -28237.48526

PM7_Dipole_Debye 3.19726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 314.08

PM7_COSMO_Volue_cubic_ang 353.44

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.7508062283737025

OPENEYE_Name (3~{S})-3-(1,3-benzodioxol-5-yl)-4,6-dimethoxy-indan-1-one

SMILES c1cc2c(cc1C3c4c(cc(cc4OC)OC)C(=O)C3)OCO2

Canonical_SMILES COc1cc(OC)c2c(c1)C(=O)C[C@H]2c1ccc2c(c1)OCO2

InChI 1/C18H16O5/c1-20-11-6-13-14(19)8-12(18(13)17(7-11)21-2)10-3-4-15-16(5-10)23-9-22-15/h3-7,12H,8-9H2,1-2H3

InChI_3D 1S/C18H16O5/c1-20-11-6-13-14(19)8-12(18(13)17(7-11)21-2)10-3-4-15-16(5-10)23-9-22-15/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:17,18,1,2,4,3,5,14,15,7,11,16,6,13,9,10,12,8,19,22,23,20,21/rA:39cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s6;s2;s4d9;s3d5;s5d8;s6;s13;;s7s8s14;;;d13;s9s15;s10s15;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;.868,.5079,0;-3.9978,-2.5603,0;.868,-1.5037,0;-3.1275,-4.0626,0;-3.1345,-2.0557,0;0,-1.0058,0;-2.2616,-2.558,0;1.736,0,0;1.736,-1.0071,0;-3.9992,-3.561,0;-2.2543,-3.5636,0;-2.9266,-1.0702,0;-1.9251,-.9635,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-4.8652,-5.061,0;-1.3862,-5.0624,0;-3.5968,-.3281,0;2.6938,.311,0;2.6938,-1.3184,0;-4.8652,-4.061,0;-1.3876,-4.0624,0;-.4337,.2487,0;.868,1.0079,0;-4.4313,-2.3112,0;.8677,-2.0037,0;-3.1282,-4.5626,0;-1.4498,-.8084,0;-2.0297,-.4746,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2198,-2.287,0;-4.3652,-5.061,0;-5.3652,-5.061,0;-4.8652,-5.561,0;-1.8862,-5.0631,0;-.8862,-5.0617,0;-1.3854,-5.5624,0;

Duplicates CHEMBL5196308_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196308_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196308_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196308_s0.sdf

Formula	C₁₈H₁₆O₅
MW	312.32
InChIKey	IGAQPMHKYNYIGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.1508
PSA	53.99
MR	83.0225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.49812
PM7_Total_Energy_ev	-3901.46897
PM7_Electronic_Energy_ev	-28237.48526
PM7_Dipole_Debye	3.19726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	314.08
PM7_COSMO_Volue_cubic_ang	353.44
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.7508062283737025
OPENEYE_Name	(3~{S})-3-(1,3-benzodioxol-5-yl)-4,6-dimethoxy-indan-1-one
SMILES	c1cc2c(cc1C3c4c(cc(cc4OC)OC)C(=O)C3)OCO2
Canonical_SMILES	COc1cc(OC)c2c(c1)C(=O)C[C@H]2c1ccc2c(c1)OCO2
InChI	1/C18H16O5/c1-20-11-6-13-14(19)8-12(18(13)17(7-11)21-2)10-3-4-15-16(5-10)23-9-22-15/h3-7,12H,8-9H2,1-2H3
InChI_3D	1S/C18H16O5/c1-20-11-6-13-14(19)8-12(18(13)17(7-11)21-2)10-3-4-15-16(5-10)23-9-22-15/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:17,18,1,2,4,3,5,14,15,7,11,16,6,13,9,10,12,8,19,22,23,20,21/rA:39cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s6;s2;s4d9;s3d5;s5d8;s6;s13;;s7s8s14;;;d13;s9s15;s10s15;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;.868,.5079,0;-3.9978,-2.5603,0;.868,-1.5037,0;-3.1275,-4.0626,0;-3.1345,-2.0557,0;0,-1.0058,0;-2.2616,-2.558,0;1.736,0,0;1.736,-1.0071,0;-3.9992,-3.561,0;-2.2543,-3.5636,0;-2.9266,-1.0702,0;-1.9251,-.9635,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-4.8652,-5.061,0;-1.3862,-5.0624,0;-3.5968,-.3281,0;2.6938,.311,0;2.6938,-1.3184,0;-4.8652,-4.061,0;-1.3876,-4.0624,0;-.4337,.2487,0;.868,1.0079,0;-4.4313,-2.3112,0;.8677,-2.0037,0;-3.1282,-4.5626,0;-1.4498,-.8084,0;-2.0297,-.4746,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2198,-2.287,0;-4.3652,-5.061,0;-5.3652,-5.061,0;-4.8652,-5.561,0;-1.8862,-5.0631,0;-.8862,-5.0617,0;-1.3854,-5.5624,0;
Duplicates	CHEMBL5196308_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196308_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196308_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196308_s0.sdf