CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106935 (7360)

Formula C₁₉H₁₈O₄

MW 310.35

InChIKey OFVGYTVXPWPBMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.5348

PSA 44.76

MR 88.5765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.96369

PM7_Total_Energy_ev -3755.89434

PM7_Electronic_Energy_ev -27108.96804

PM7_Dipole_Debye 4.96283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 334.61

PM7_COSMO_Volue_cubic_ang 372.2

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.0268872584108806

OPENEYE_Name (2~{E})-2-[(3,4,5-trimethoxyphenyl)methylene]indan-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)C2

Canonical_SMILES COc1cc(cc(c1OC)OC)/C=C/1Cc2c(C1=O)cccc2

InChI 1/C19H18O4/c1-21-16-9-12(10-17(22-2)19(16)23-3)8-14-11-13-6-4-5-7-15(13)18(14)20/h4-10H,11H2,1-3H3

InChI_3D 1S/C19H18O4/c1-21-16-9-12(10-17(22-2)19(16)23-3)8-14-11-13-6-4-5-7-15(13)18(14)20/h4-10H,11H2,1-3H3/b14-8+

AuxInfo 1/0/N:17,18,19,2,1,4,3,15,5,6,16,8,9,14,7,10,11,13,12,20,21,22,23/E:(1,2)(9,10)(16,17)(21,22)/rA:41nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s13;s8w14;s9s14;;;;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.1607,2.015,0;4.6581,2.8824,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.6633,2.8856,0;5.1607,3.753,0;6.1658,3.759,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;8.1608,2.0152,0;5.1555,5.485,0;7.6658,4.6251,0;3.0028,-1.2637,0;7.6633,2.8827,0;4.6581,4.6175,0;6.6658,4.625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.4101,1.5816,0;4.1581,2.8817,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.727,1.7665,0;8.5945,2.264,0;8.4095,1.5815,0;5.5892,5.2363,0;4.7217,5.7337,0;5.4042,5.9188,0;7.6657,5.1251,0;7.6658,4.1251,0;8.1658,4.6251,0;

Duplicates CHEMBL106935;CHEMBL2131352

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106935.sdf

Formula	C₁₉H₁₈O₄
MW	310.35
InChIKey	OFVGYTVXPWPBMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.5348
PSA	44.76
MR	88.5765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.96369
PM7_Total_Energy_ev	-3755.89434
PM7_Electronic_Energy_ev	-27108.96804
PM7_Dipole_Debye	4.96283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	334.61
PM7_COSMO_Volue_cubic_ang	372.2
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.0268872584108806
OPENEYE_Name	(2~{E})-2-[(3,4,5-trimethoxyphenyl)methylene]indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)C2
Canonical_SMILES	COc1cc(cc(c1OC)OC)/C=C/1Cc2c(C1=O)cccc2
InChI	1/C19H18O4/c1-21-16-9-12(10-17(22-2)19(16)23-3)8-14-11-13-6-4-5-7-15(13)18(14)20/h4-10H,11H2,1-3H3
InChI_3D	1S/C19H18O4/c1-21-16-9-12(10-17(22-2)19(16)23-3)8-14-11-13-6-4-5-7-15(13)18(14)20/h4-10H,11H2,1-3H3/b14-8+
AuxInfo	1/0/N:17,18,19,2,1,4,3,15,5,6,16,8,9,14,7,10,11,13,12,20,21,22,23/E:(1,2)(9,10)(16,17)(21,22)/rA:41nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s13;s8w14;s9s14;;;;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.1607,2.015,0;4.6581,2.8824,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.6633,2.8856,0;5.1607,3.753,0;6.1658,3.759,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;8.1608,2.0152,0;5.1555,5.485,0;7.6658,4.6251,0;3.0028,-1.2637,0;7.6633,2.8827,0;4.6581,4.6175,0;6.6658,4.625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.4101,1.5816,0;4.1581,2.8817,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.727,1.7665,0;8.5945,2.264,0;8.4095,1.5815,0;5.5892,5.2363,0;4.7217,5.7337,0;5.4042,5.9188,0;7.6657,5.1251,0;7.6658,4.1251,0;8.1658,4.6251,0;
Duplicates	CHEMBL106935;CHEMBL2131352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106935.sdf