CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180258 (96143)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey HIVLZZCXKATCJB-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 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.6966

PSA 55.76

MR 98.0545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.17471

PM7_Total_Energy_ev -4029.28062

PM7_Electronic_Energy_ev -31493.7971

PM7_Dipole_Debye 2.94571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 356.06

PM7_COSMO_Volue_cubic_ang 412.34

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.9185956426332287

OPENEYE_Name (2~{S})-5-hydroxy-7-methoxy-8-[(1~{E})-3-methylbuta-1,3-dienyl]-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(c(c(cc3O)OC)C=CC(=C)C)O2

Canonical_SMILES COc1cc(O)c2c(c1/C=C/C(=C)C)O[C@@H](CC2=O)c1ccccc1

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

InChI_3D 1S/C21H20O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-10,12,18,23H,1,11H2,2-3H3/b10-9+/t18-/m0/s1

AuxInfo 1/0/N:14,20,21,1,2,3,4,5,16,15,18,6,17,9,8,13,11,19,12,7,10,22,24,25,23/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;s7;;s8;w15;d14s16;s13;s9s18;s17;;d13;s10s19;s11;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;.868,1.5138,0;3.8219,1.9422,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-.8651,4.5132,0;.8676,2.5138,0;.0014,3.0135,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;.8669,4.5138,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;-.8653,5.0132,0;-1.298,4.263,0;1.3006,2.764,0;-.4315,2.7633,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.1171,4.0809,0;.6168,4.9467,0;1.2999,4.764,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;

Duplicates ChEBI180258

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180258.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	HIVLZZCXKATCJB-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	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.6966
PSA	55.76
MR	98.0545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.17471
PM7_Total_Energy_ev	-4029.28062
PM7_Electronic_Energy_ev	-31493.7971
PM7_Dipole_Debye	2.94571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	356.06
PM7_COSMO_Volue_cubic_ang	412.34
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.9185956426332287
OPENEYE_Name	(2~{S})-5-hydroxy-7-methoxy-8-[(1~{E})-3-methylbuta-1,3-dienyl]-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(c(c(cc3O)OC)C=CC(=C)C)O2
Canonical_SMILES	COc1cc(O)c2c(c1/C=C/C(=C)C)O[C@@H](CC2=O)c1ccccc1
InChI	1/C21H20O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-10,12,18,23H,1,11H2,2-3H3
InChI_3D	1S/C21H20O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-10,12,18,23H,1,11H2,2-3H3/b10-9+/t18-/m0/s1
AuxInfo	1/0/N:14,20,21,1,2,3,4,5,16,15,18,6,17,9,8,13,11,19,12,7,10,22,24,25,23/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;s7;;s8;w15;d14s16;s13;s9s18;s17;;d13;s10s19;s11;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;.868,1.5138,0;3.8219,1.9422,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-.8651,4.5132,0;.8676,2.5138,0;.0014,3.0135,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;.8669,4.5138,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;-.8653,5.0132,0;-1.298,4.263,0;1.3006,2.764,0;-.4315,2.7633,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.1171,4.0809,0;.6168,4.9467,0;1.2999,4.764,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;
Duplicates	ChEBI180258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180258.sdf