CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186192_s0 (100740)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey DUJBHGCIWKVNSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.3627

PSA 66.76

MR 93.2363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.63042

PM7_Total_Energy_ev -3907.29202

PM7_Electronic_Energy_ev -30054.77152

PM7_Dipole_Debye 5.03629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 338.66

PM7_COSMO_Volue_cubic_ang 396.29

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.7839109589041096

OPENEYE_Name (~{E})-1-[(3~{S})-3,5-dihydroxy-2,2-dimethyl-chroman-8-yl]-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2ccc(c3c2OC(C(C3)O)(C)C)O

Canonical_SMILES O[C@H]1Cc2c(O)ccc(c2OC1(C)C)C(=O)/C=C/c1ccccc1

InChI 1/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3

InChI_3D 1S/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+/t18-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,13,6,14,7,16,8,9,10,15,12,17,11,18,21,23,24,22/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;s8;w13;s9s14;s10;s16;s17;s18;s18;d15;s11s18;s12;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s24;/rC:4.3397,5.5202,0;4.343,4.5202,0;3.4749,6.0224,0;3.4726,4.0173,0;2.6046,5.5195,0;0,1.0057,0;;2.599,4.5144,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;.0014,3.0135,0;2.6052,1.5109,0;.8675,-1.4978,0;4.0695,-1.6499,0;4.7726,5.7704,0;4.7764,4.271,0;3.4755,6.5224,0;3.4743,3.5173,0;2.1722,5.7707,0;-.4338,1.2544,0;-.4327,-.2506,0;1.3,4.264,0;2.1666,2.7643,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;4.5616,-1.7383,0;

Duplicates ChEBI186192_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186192_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186192_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186192_s0.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	DUJBHGCIWKVNSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.3627
PSA	66.76
MR	93.2363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.63042
PM7_Total_Energy_ev	-3907.29202
PM7_Electronic_Energy_ev	-30054.77152
PM7_Dipole_Debye	5.03629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	338.66
PM7_COSMO_Volue_cubic_ang	396.29
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.7839109589041096
OPENEYE_Name	(~{E})-1-[(3~{S})-3,5-dihydroxy-2,2-dimethyl-chroman-8-yl]-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccc(c3c2OC(C(C3)O)(C)C)O
Canonical_SMILES	O[C@H]1Cc2c(O)ccc(c2OC1(C)C)C(=O)/C=C/c1ccccc1
InChI	1/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3
InChI_3D	1S/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+/t18-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,13,6,14,7,16,8,9,10,15,12,17,11,18,21,23,24,22/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;s8;w13;s9s14;s10;s16;s17;s18;s18;d15;s11s18;s12;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s24;/rC:4.3397,5.5202,0;4.343,4.5202,0;3.4749,6.0224,0;3.4726,4.0173,0;2.6046,5.5195,0;0,1.0057,0;;2.599,4.5144,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;.0014,3.0135,0;2.6052,1.5109,0;.8675,-1.4978,0;4.0695,-1.6499,0;4.7726,5.7704,0;4.7764,4.271,0;3.4755,6.5224,0;3.4743,3.5173,0;2.1722,5.7707,0;-.4338,1.2544,0;-.4327,-.2506,0;1.3,4.264,0;2.1666,2.7643,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;4.5616,-1.7383,0;
Duplicates	ChEBI186192_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186192_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186192_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186192_s0.sdf