CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191008_s0 (104873)

Formula C₂₅H₂₈O₅

MW 408.49

InChIKey QUBRRXBPXPHDJO-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 2.48

logP 5.1797

PSA 86.99

MR 119.011

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.40726

PM7_Total_Energy_ev -4925.18411

PM7_Electronic_Energy_ev -42280.09534

PM7_Dipole_Debye 1.52683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 439.31

PM7_COSMO_Volue_cubic_ang 508.98

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.5248149717514123

OPENEYE_Name (3~{R})-3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(cc(c1C2C(=O)c3cc(c(c(c3OC2)CC=C(C)C)O)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1cc2C(=O)[C@@H](COc2c(c1O)CC=C(C)C)c1ccc(cc1O)O)C

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

InChI_3D 1S/C25H28O5/c1-14(2)5-7-16-11-20-24(29)21(18-10-8-17(26)12-22(18)27)13-30-25(20)19(23(16)28)9-6-15(3)4/h5-6,8,10-12,21,26-28H,7,9,13H2,1-4H3/t21-/m0/s1

AuxInfo 1/0/N:20,21,22,23,14,15,24,2,25,1,3,4,18,16,17,7,10,6,8,5,19,11,12,13,9,28,29,30,26,27/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;;s5d8;s2d4;s4d6;d7s8;s5;;;d14;d15;;s6s13s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s18;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:5.5433,1.2413,0;6.5285,1.4128,0;.868,-.4978,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;5.8423,-.4768,0;0,1.0057,0;2.6026,-.5032,0;-1.7306,-1.0025,0;.8673,3.5138,0;-2.5974,-.5038,0;1.7331,4.0141,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.4627,-1.005,0;-2.5988,.4962,0;1.7328,5.0141,0;2.5993,3.5144,0;-.8653,-.5013,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;5.501,-1.4168,0;-.8675,1.5031,0;5.2222,1.6246,0;6.6992,1.8828,0;.8677,-.9978,0;7.1538,-.6776,0;-1.7299,-1.5025,0;.4342,3.7636,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-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;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;-.6147,-.9339,0;-1.1159,-.0686,0;.3676,2.5136,0;1.3676,2.514,0;8.4807,.4426,0;5.0086,-1.504,0;-1.2998,1.2518,0;

Duplicates ChEBI191008_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191008_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191008_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191008_s0.sdf

Formula	C₂₅H₂₈O₅
MW	408.49
InChIKey	QUBRRXBPXPHDJO-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	2.48
logP	5.1797
PSA	86.99
MR	119.011
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.40726
PM7_Total_Energy_ev	-4925.18411
PM7_Electronic_Energy_ev	-42280.09534
PM7_Dipole_Debye	1.52683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	439.31
PM7_COSMO_Volue_cubic_ang	508.98
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.5248149717514123
OPENEYE_Name	(3~{R})-3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(cc(c1C2C(=O)c3cc(c(c(c3OC2)CC=C(C)C)O)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1cc2C(=O)[C@@H](COc2c(c1O)CC=C(C)C)c1ccc(cc1O)O)C
InChI	1/C25H28O5/c1-14(2)5-7-16-11-20-24(29)21(18-10-8-17(26)12-22(18)27)13-30-25(20)19(23(16)28)9-6-15(3)4/h5-6,8,10-12,21,26-28H,7,9,13H2,1-4H3
InChI_3D	1S/C25H28O5/c1-14(2)5-7-16-11-20-24(29)21(18-10-8-17(26)12-22(18)27)13-30-25(20)19(23(16)28)9-6-15(3)4/h5-6,8,10-12,21,26-28H,7,9,13H2,1-4H3/t21-/m0/s1
AuxInfo	1/0/N:20,21,22,23,14,15,24,2,25,1,3,4,18,16,17,7,10,6,8,5,19,11,12,13,9,28,29,30,26,27/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;;s5d8;s2d4;s4d6;d7s8;s5;;;d14;d15;;s6s13s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s18;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:5.5433,1.2413,0;6.5285,1.4128,0;.868,-.4978,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;5.8423,-.4768,0;0,1.0057,0;2.6026,-.5032,0;-1.7306,-1.0025,0;.8673,3.5138,0;-2.5974,-.5038,0;1.7331,4.0141,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.4627,-1.005,0;-2.5988,.4962,0;1.7328,5.0141,0;2.5993,3.5144,0;-.8653,-.5013,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;5.501,-1.4168,0;-.8675,1.5031,0;5.2222,1.6246,0;6.6992,1.8828,0;.8677,-.9978,0;7.1538,-.6776,0;-1.7299,-1.5025,0;.4342,3.7636,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-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;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;-.6147,-.9339,0;-1.1159,-.0686,0;.3676,2.5136,0;1.3676,2.514,0;8.4807,.4426,0;5.0086,-1.504,0;-1.2998,1.2518,0;
Duplicates	ChEBI191008_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191008_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191008_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191008_s0.sdf