CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186172 (100723)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey KYFBXCHUXFKMGQ-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 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.313

PSA 66.76

MR 93.2675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.03368

PM7_Total_Energy_ev -3907.55641

PM7_Electronic_Energy_ev -29976.10365

PM7_Dipole_Debye 2.38811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 338.56

PM7_COSMO_Volue_cubic_ang 397.14

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.7107218123126584

OPENEYE_Name (2~{S})-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(c2c1C(=O)CC(O2)c3ccc(cc3)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)C

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

InChI_3D 1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:18,19,14,2,3,5,6,20,1,4,16,15,8,11,9,7,12,13,17,10,23,24,21,22/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;;d14;s13;s8s16;s15;s15;s9s14;d13;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;.0007,5.0135,0;-.8648,3.5132,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;.5007,5.0137,0;-.4993,5.0133,0;.0006,5.5135,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6146,3.0803,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;-1.2998,1.2518,0;

Duplicates ChEBI186172

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186172.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	KYFBXCHUXFKMGQ-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	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.313
PSA	66.76
MR	93.2675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.03368
PM7_Total_Energy_ev	-3907.55641
PM7_Electronic_Energy_ev	-29976.10365
PM7_Dipole_Debye	2.38811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	338.56
PM7_COSMO_Volue_cubic_ang	397.14
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.7107218123126584
OPENEYE_Name	(2~{S})-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(c2c1C(=O)CC(O2)c3ccc(cc3)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)C
InChI	1/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3
InChI_3D	1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:18,19,14,2,3,5,6,20,1,4,16,15,8,11,9,7,12,13,17,10,23,24,21,22/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;;d14;s13;s8s16;s15;s15;s9s14;d13;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;.0007,5.0135,0;-.8648,3.5132,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;.5007,5.0137,0;-.4993,5.0133,0;.0006,5.5135,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6146,3.0803,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;-1.2998,1.2518,0;
Duplicates	ChEBI186172
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186172.sdf