CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185124 (99786)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey BAHXHQFEFUBNER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.2961

PSA 86.99

MR 99.9073

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.56564

PM7_Total_Energy_ev -4380.56023

PM7_Electronic_Energy_ev -35956.66803

PM7_Dipole_Debye 7.19273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 362.49

PM7_COSMO_Volue_cubic_ang 429.46

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.4938642890634157

OPENEYE_Name 3-phenyl-1-[(3~{S})-3,5,7-trihydroxy-2,2,6-trimethyl-chroman-8-yl]propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c3c(c(c(c2O)C)O)CC(C(O3)(C)C)O

Canonical_SMILES O[C@H]1Cc2c(OC1(C)C)c(C(=O)CCc1ccccc1)c(c(c2O)C)O

InChI 1/C21H24O5/c1-12-18(24)14-11-16(23)21(2,3)26-20(14)17(19(12)25)15(22)10-9-13-7-5-4-6-8-13/h4-8,16,23-25H,9-11H2,1-3H3

InChI_3D 1S/C21H24O5/c1-12-18(24)14-11-16(23)21(2,3)26-20(14)17(19(12)25)15(22)10-9-13-7-5-4-6-8-13/h4-8,16,23-25H,9-11H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,20,21,14,9,8,7,13,15,6,12,11,10,16,22,26,25,24,23/E:(2,3)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;s7;s14;s15;s9;s16;s16;s8;s13s20;d13;s10s16;s11;s12;s15;s1;s2;s3;s4;s5;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:-3.4724,5.0175,0;-2.6079,5.5203,0;-3.4749,4.0174,0;-1.7372,5.018,0;-2.6042,3.5152,0;.868,1.5138,0;1.736,-.0012,0;-1.731,4.0129,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;.8676,2.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;3.8219,1.9422,0;5.2002,.6961,0;-.8648,3.5132,0;.0014,3.0135,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.0695,-1.6499,0;-3.9055,5.2673,0;-2.6088,6.0203,0;-3.9082,3.7679,0;-1.3051,5.2694,0;-2.6055,3.0152,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;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;-.6149,3.9463,0;-1.1146,3.0801,0;-.2484,2.5804,0;.2513,3.4466,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5616,-1.7383,0;

Duplicates ChEBI185124

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185124.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	BAHXHQFEFUBNER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.2961
PSA	86.99
MR	99.9073
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.56564
PM7_Total_Energy_ev	-4380.56023
PM7_Electronic_Energy_ev	-35956.66803
PM7_Dipole_Debye	7.19273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	362.49
PM7_COSMO_Volue_cubic_ang	429.46
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.4938642890634157
OPENEYE_Name	3-phenyl-1-[(3~{S})-3,5,7-trihydroxy-2,2,6-trimethyl-chroman-8-yl]propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c3c(c(c(c2O)C)O)CC(C(O3)(C)C)O
Canonical_SMILES	O[C@H]1Cc2c(OC1(C)C)c(C(=O)CCc1ccccc1)c(c(c2O)C)O
InChI	1/C21H24O5/c1-12-18(24)14-11-16(23)21(2,3)26-20(14)17(19(12)25)15(22)10-9-13-7-5-4-6-8-13/h4-8,16,23-25H,9-11H2,1-3H3
InChI_3D	1S/C21H24O5/c1-12-18(24)14-11-16(23)21(2,3)26-20(14)17(19(12)25)15(22)10-9-13-7-5-4-6-8-13/h4-8,16,23-25H,9-11H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,20,21,14,9,8,7,13,15,6,12,11,10,16,22,26,25,24,23/E:(2,3)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;s7;s14;s15;s9;s16;s16;s8;s13s20;d13;s10s16;s11;s12;s15;s1;s2;s3;s4;s5;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:-3.4724,5.0175,0;-2.6079,5.5203,0;-3.4749,4.0174,0;-1.7372,5.018,0;-2.6042,3.5152,0;.868,1.5138,0;1.736,-.0012,0;-1.731,4.0129,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;.8676,2.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;3.8219,1.9422,0;5.2002,.6961,0;-.8648,3.5132,0;.0014,3.0135,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.0695,-1.6499,0;-3.9055,5.2673,0;-2.6088,6.0203,0;-3.9082,3.7679,0;-1.3051,5.2694,0;-2.6055,3.0152,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;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;-.6149,3.9463,0;-1.1146,3.0801,0;-.2484,2.5804,0;.2513,3.4466,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5616,-1.7383,0;
Duplicates	ChEBI185124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185124.sdf