CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193428 (106769)

Formula C₂₅H₂₈O₅

MW 408.49

InChIKey BMIMEYWWZBBDCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 5.5273

PSA 86.99

MR 119.011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.47665

PM7_Total_Energy_ev -4925.50711

PM7_Electronic_Energy_ev -43942.48627

PM7_Dipole_Debye 3.23276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 401.85

PM7_COSMO_Volue_cubic_ang 511.36

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.7427147762254322

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C

InChI 1/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-12,23,26-28H,7,9,13H2,1-4H3

InChI_3D 1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-12,23,26-28H,7,9,13H2,1-4H3/t23-/m0/s1

AuxInfo 1/0/N:20,21,22,23,14,15,24,1,25,2,3,4,18,16,17,7,6,8,10,12,11,13,19,5,9,28,30,29,26,27/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;;d5s8;s2d7;d4s5;s4d8;s5;;;d14;d15;s13;s6s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s19;s10;s11;s12;s1;s2;s3;s4;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:4.8077,2.1103,0;5.1541,3.054,0;3.179,2.7081,0;;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.1659,5.635,0;.8673,3.5138,0;2.992,6.6198,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;3.7579,7.2628,0;2.0522,6.9616,0;-.8648,3.5132,0;.0007,5.0135,0;2.4001,4.992,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;5.1275,1.726,0;5.6469,3.138,0;2.6865,2.6219,0;-.4327,-.2506,0;3.6358,5.4641,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.0794,6.8798,0;3.4364,7.6457,0;4.1408,7.5843,0;2.2231,7.4314,0;1.8813,6.4917,0;1.5823,7.1324,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;2.0786,5.375,0;2.0171,4.6705,0;1.3676,2.514,0;.3676,2.5136,0;5.3518,4.8538,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI193428

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193428.sdf

Formula	C₂₅H₂₈O₅
MW	408.49
InChIKey	BMIMEYWWZBBDCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	5.5273
PSA	86.99
MR	119.011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.47665
PM7_Total_Energy_ev	-4925.50711
PM7_Electronic_Energy_ev	-43942.48627
PM7_Dipole_Debye	3.23276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	401.85
PM7_COSMO_Volue_cubic_ang	511.36
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.7427147762254322
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C
InChI	1/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-12,23,26-28H,7,9,13H2,1-4H3
InChI_3D	1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-12,23,26-28H,7,9,13H2,1-4H3/t23-/m0/s1
AuxInfo	1/0/N:20,21,22,23,14,15,24,1,25,2,3,4,18,16,17,7,6,8,10,12,11,13,19,5,9,28,30,29,26,27/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;;d5s8;s2d7;d4s5;s4d8;s5;;;d14;d15;s13;s6s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s19;s10;s11;s12;s1;s2;s3;s4;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:4.8077,2.1103,0;5.1541,3.054,0;3.179,2.7081,0;;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.1659,5.635,0;.8673,3.5138,0;2.992,6.6198,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;3.7579,7.2628,0;2.0522,6.9616,0;-.8648,3.5132,0;.0007,5.0135,0;2.4001,4.992,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;5.1275,1.726,0;5.6469,3.138,0;2.6865,2.6219,0;-.4327,-.2506,0;3.6358,5.4641,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.0794,6.8798,0;3.4364,7.6457,0;4.1408,7.5843,0;2.2231,7.4314,0;1.8813,6.4917,0;1.5823,7.1324,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;2.0786,5.375,0;2.0171,4.6705,0;1.3676,2.514,0;.3676,2.5136,0;5.3518,4.8538,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI193428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193428.sdf