CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188898 (103178)

Formula C₂₅H₂₆O₅

MW 406.48

InChIKey HTAZIHDXIUPDQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 3.25

logP 5.5942

PSA 90.9

MR 121.429

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.58918

PM7_Total_Energy_ev -4897.92036

PM7_Electronic_Energy_ev -40866.22712

PM7_Dipole_Debye 4.24406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 432.45

PM7_COSMO_Volue_cubic_ang 498.4

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.8626404925684805

OPENEYE_Name 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c(cc1c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C

InChI 1/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3

InChI_3D 1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,16,17,24,1,25,2,3,4,13,18,19,5,7,8,14,10,11,9,6,12,15,28,29,30,26,27/E:(1,2)(3,4)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;;d4s6;s2d7;s4d8;d6s8;;s5d13;s6s14;;;d16;d17;s18;s18;s19;s19;s7s16;s8s17;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:5.2067,-.0057,0;6.0759,-.5106,0;4.3352,-1.5059,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;5.2044,-2.0109,0;;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.1931,-4.0108,0;-1.7306,-1.0025,0;4.3243,-4.5059,0;-1.7292,-2.0025,0;4.3187,-5.5059,0;3.4611,-4.0011,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;5.1988,-3.0108,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;6.5088,-.2605,0;3.9012,-1.7541,0;.8678,2.0138,0;3.911,1.2524,0;5.6247,-4.2633,0;-2.164,-.7531,0;4.8187,-5.5087,0;3.8187,-5.5031,0;4.3159,-6.0059,0;3.2087,-4.4327,0;3.7135,-3.5695,0;3.0295,-3.7487,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;5.6988,-3.0137,0;4.6988,-3.008,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.3775,-1.7692,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI188898

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188898.sdf

Formula	C₂₅H₂₆O₅
MW	406.48
InChIKey	HTAZIHDXIUPDQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	3.25
logP	5.5942
PSA	90.9
MR	121.429
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.58918
PM7_Total_Energy_ev	-4897.92036
PM7_Electronic_Energy_ev	-40866.22712
PM7_Dipole_Debye	4.24406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	432.45
PM7_COSMO_Volue_cubic_ang	498.4
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.8626404925684805
OPENEYE_Name	5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C
InChI	1/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
InChI_3D	1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,16,17,24,1,25,2,3,4,13,18,19,5,7,8,14,10,11,9,6,12,15,28,29,30,26,27/E:(1,2)(3,4)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;;d4s6;s2d7;s4d8;d6s8;;s5d13;s6s14;;;d16;d17;s18;s18;s19;s19;s7s16;s8s17;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:5.2067,-.0057,0;6.0759,-.5106,0;4.3352,-1.5059,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;5.2044,-2.0109,0;;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.1931,-4.0108,0;-1.7306,-1.0025,0;4.3243,-4.5059,0;-1.7292,-2.0025,0;4.3187,-5.5059,0;3.4611,-4.0011,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;5.1988,-3.0108,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;6.5088,-.2605,0;3.9012,-1.7541,0;.8678,2.0138,0;3.911,1.2524,0;5.6247,-4.2633,0;-2.164,-.7531,0;4.8187,-5.5087,0;3.8187,-5.5031,0;4.3159,-6.0059,0;3.2087,-4.4327,0;3.7135,-3.5695,0;3.0295,-3.7487,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;5.6988,-3.0137,0;4.6988,-3.008,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.3775,-1.7692,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI188898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188898.sdf