CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180264_t1 (96149)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey QFTWSMLVOZYJPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.3351

PSA 52.6

MR 96.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.57204

PM7_Total_Energy_ev -4029.53213

PM7_Electronic_Energy_ev -31043.39699

PM7_Dipole_Debye 2.39765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 352.7

PM7_COSMO_Volue_cubic_ang 408.72

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.7681718523878436

OPENEYE_Name 1-(5-methoxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-propane-1,3-dione

SMILES c1ccc(cc1)C(=O)CC(=O)c2ccc3c(c2OC)C=CC(O3)(C)C

Canonical_SMILES COc1c(ccc2c1C=CC(O2)(C)C)C(=O)CC(=O)c1ccccc1

InChI 1/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

InChI_3D 1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,7,13,14,15,9,10,8,16,17,11,12,18,24,22,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;;s9s15;s10s15;s14;s18;s18;;d17;s11s18;d16;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-3.4673,-4.0102,0;-3.4717,-3.0102,0;-2.602,-4.5115,0;-2.6019,-2.5063,0;-1.7322,-4.0076,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;-.8624,-2.5012,0;-.8653,-.5013,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;1.7329,-2.7483,0;-1.732,-.0025,0;2.6052,1.5109,0;.0043,-3,0;.8671,-2.2478,0;-3.9,-4.2608,0;-3.9054,-2.7615,0;-2.602,-5.0115,0;-2.6041,-2.0063,0;-1.2996,-4.2583,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;

Duplicates ChEBI180264_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180264_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180264_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180264_t1.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	QFTWSMLVOZYJPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.3351
PSA	52.6
MR	96.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.57204
PM7_Total_Energy_ev	-4029.53213
PM7_Electronic_Energy_ev	-31043.39699
PM7_Dipole_Debye	2.39765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	352.7
PM7_COSMO_Volue_cubic_ang	408.72
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.7681718523878436
OPENEYE_Name	1-(5-methoxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-propane-1,3-dione
SMILES	c1ccc(cc1)C(=O)CC(=O)c2ccc3c(c2OC)C=CC(O3)(C)C
Canonical_SMILES	COc1c(ccc2c1C=CC(O2)(C)C)C(=O)CC(=O)c1ccccc1
InChI	1/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChI_3D	1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,7,13,14,15,9,10,8,16,17,11,12,18,24,22,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;;s9s15;s10s15;s14;s18;s18;;d17;s11s18;d16;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-3.4673,-4.0102,0;-3.4717,-3.0102,0;-2.602,-4.5115,0;-2.6019,-2.5063,0;-1.7322,-4.0076,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;-.8624,-2.5012,0;-.8653,-.5013,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;1.7329,-2.7483,0;-1.732,-.0025,0;2.6052,1.5109,0;.0043,-3,0;.8671,-2.2478,0;-3.9,-4.2608,0;-3.9054,-2.7615,0;-2.602,-5.0115,0;-2.6041,-2.0063,0;-1.2996,-4.2583,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;
Duplicates	ChEBI180264_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180264_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180264_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180264_t1.sdf