CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2155 (473)

Formula C₂₅H₂₆O₄

MW 390.48

InChIKey RGGJEENSFLRVRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 4.07

logP 5.8886

PSA 70.67

MR 119.406

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.69502

PM7_Total_Energy_ev -4602.52557

PM7_Electronic_Energy_ev -39753.67093

PM7_Dipole_Debye 3.28948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 411.79

PM7_COSMO_Volue_cubic_ang 488.58

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.0190072337241207

OPENEYE_Name 5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C

Canonical_SMILES CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc(cc2=O)c1ccccc1)O)C

InChI 1/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3

InChI_3D 1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3

AuxInfo 1/0/N:22,23,20,21,1,2,3,4,5,17,16,25,24,13,19,18,6,9,8,15,14,7,12,11,10,26,29,28,27/E:(1,2)(3,4)(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6d13;s7s13;;;d16;d17;s18;s18;s19;s19;s8s16;s9s17;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;1.3002,3.764,0;-1.7299,-1.5025,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI2155

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2155.sdf

Formula	C₂₅H₂₆O₄
MW	390.48
InChIKey	RGGJEENSFLRVRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	4.07
logP	5.8886
PSA	70.67
MR	119.406
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.69502
PM7_Total_Energy_ev	-4602.52557
PM7_Electronic_Energy_ev	-39753.67093
PM7_Dipole_Debye	3.28948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	411.79
PM7_COSMO_Volue_cubic_ang	488.58
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.0190072337241207
OPENEYE_Name	5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C
Canonical_SMILES	CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc(cc2=O)c1ccccc1)O)C
InChI	1/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3
InChI_3D	1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3
AuxInfo	1/0/N:22,23,20,21,1,2,3,4,5,17,16,25,24,13,19,18,6,9,8,15,14,7,12,11,10,26,29,28,27/E:(1,2)(3,4)(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6d13;s7s13;;;d16;d17;s18;s18;s19;s19;s8s16;s9s17;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;1.3002,3.764,0;-1.7299,-1.5025,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI2155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2155.sdf