CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187637_s0 (102049)

Formula C₂₅H₂₆O₇

MW 438.48

InChIKey MSUIWRTZOBLKNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 4.1599

PSA 120.36

MR 122.674

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.42212

PM7_Total_Energy_ev -5488.90109

PM7_Electronic_Energy_ev -48328.11648

PM7_Dipole_Debye 3.03513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 425.75

PM7_COSMO_Volue_cubic_ang 517.13

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.6634609225621415

OPENEYE_Name 3-[(3~{S})-3,5-dihydroxy-2,2-dimethyl-chroman-8-yl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c2c(c1c3coc4cc(c(c(c4c3=O)O)CC=C(C)C)O)OC(C(C2)O)(C)C)O

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c2c1OC(C)(C)[C@H](C2)O)O)C

InChI 1/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)29)23(30)16(11-31-19)13-7-8-17(26)15-9-20(28)25(3,4)32-24(13)15/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3

InChI_3D 1S/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)29)23(30)16(11-31-19)13-7-8-17(26)15-9-20(28)25(3,4)32-24(13)15/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3/t20-/m0/s1

AuxInfo 1/0/N:21,22,23,24,16,25,1,2,18,3,13,17,4,7,6,14,10,11,8,19,5,12,15,9,20,29,30,32,31,26,27,28/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;d4s6;s2d6;s3d7;d5s7;;s4d13;s5s14;;d16;s6;s18;s19;s17;s17;s20;s20;s7s16;d15;s8s13;s9s20;s10;s11;s12;s19;s1;s2;s3;s13;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;/rC:0,1.0057,0;;.8643,6.2812,0;.868,1.5138,0;1.7389,4.77,0;1.736,-.0012,0;2.6093,6.272,0;.8673,5.2742,0;1.7374,1.0057,0;.868,-.4978,0;1.7395,6.7768,0;2.6041,5.2714,0;-.0042,3.7682,0;.8674,3.2638,0;1.738,3.7685,0;4.3451,7.2654,0;5.2093,6.7622,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0772,7.2589,0;5.2055,5.7622,0;4.0803,2.6462,0;5.2002,.6961,0;3.4772,6.7687,0;2.6042,3.2688,0;-.0052,4.7773,0;2.6052,1.5109,0;.8675,-1.4978,0;1.7448,7.7768,0;3.4692,4.7698,0;4.0695,-1.6499,0;-.4338,1.2544,0;-.4327,-.2506,0;.432,6.5324,0;-.4372,3.5182,0;4.347,7.7654,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;5.8288,7.6928,0;6.3255,6.8249,0;6.5111,7.5073,0;5.7055,5.7603,0;4.7055,5.7641,0;5.2036,5.2622,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;3.2288,7.2026,0;3.7256,6.3347,0;1.3004,-1.748,0;2.1792,8.0245,0;3.4683,4.2698,0;4.5616,-1.7383,0;

Duplicates ChEBI187637_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187637_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187637_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187637_s0.sdf

Formula	C₂₅H₂₆O₇
MW	438.48
InChIKey	MSUIWRTZOBLKNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	4.1599
PSA	120.36
MR	122.674
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.42212
PM7_Total_Energy_ev	-5488.90109
PM7_Electronic_Energy_ev	-48328.11648
PM7_Dipole_Debye	3.03513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	425.75
PM7_COSMO_Volue_cubic_ang	517.13
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.6634609225621415
OPENEYE_Name	3-[(3~{S})-3,5-dihydroxy-2,2-dimethyl-chroman-8-yl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c2c(c1c3coc4cc(c(c(c4c3=O)O)CC=C(C)C)O)OC(C(C2)O)(C)C)O
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c2c1OC(C)(C)[C@H](C2)O)O)C
InChI	1/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)29)23(30)16(11-31-19)13-7-8-17(26)15-9-20(28)25(3,4)32-24(13)15/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3
InChI_3D	1S/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)29)23(30)16(11-31-19)13-7-8-17(26)15-9-20(28)25(3,4)32-24(13)15/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3/t20-/m0/s1
AuxInfo	1/0/N:21,22,23,24,16,25,1,2,18,3,13,17,4,7,6,14,10,11,8,19,5,12,15,9,20,29,30,32,31,26,27,28/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;d4s6;s2d6;s3d7;d5s7;;s4d13;s5s14;;d16;s6;s18;s19;s17;s17;s20;s20;s7s16;d15;s8s13;s9s20;s10;s11;s12;s19;s1;s2;s3;s13;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;/rC:0,1.0057,0;;.8643,6.2812,0;.868,1.5138,0;1.7389,4.77,0;1.736,-.0012,0;2.6093,6.272,0;.8673,5.2742,0;1.7374,1.0057,0;.868,-.4978,0;1.7395,6.7768,0;2.6041,5.2714,0;-.0042,3.7682,0;.8674,3.2638,0;1.738,3.7685,0;4.3451,7.2654,0;5.2093,6.7622,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0772,7.2589,0;5.2055,5.7622,0;4.0803,2.6462,0;5.2002,.6961,0;3.4772,6.7687,0;2.6042,3.2688,0;-.0052,4.7773,0;2.6052,1.5109,0;.8675,-1.4978,0;1.7448,7.7768,0;3.4692,4.7698,0;4.0695,-1.6499,0;-.4338,1.2544,0;-.4327,-.2506,0;.432,6.5324,0;-.4372,3.5182,0;4.347,7.7654,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;5.8288,7.6928,0;6.3255,6.8249,0;6.5111,7.5073,0;5.7055,5.7603,0;4.7055,5.7641,0;5.2036,5.2622,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;3.2288,7.2026,0;3.7256,6.3347,0;1.3004,-1.748,0;2.1792,8.0245,0;3.4683,4.2698,0;4.5616,-1.7383,0;
Duplicates	ChEBI187637_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187637_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187637_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187637_s0.sdf