CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187246_s0 (101684)

Formula C₂₅H₃₀O₇

MW 442.51

InChIKey HSPZURODGUDKAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 3.6929

PSA 127.45

MR 121.846

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.45939

PM7_Total_Energy_ev -5543.69733

PM7_Electronic_Energy_ev -50176.92771

PM7_Dipole_Debye 2.80563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 439.89

PM7_COSMO_Volue_cubic_ang 532.36

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.7431844613918015

OPENEYE_Name (2~{S})-8-[(2~{R})-2,3-dihydroxy-3-methyl-butyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC(C(C)(C)O)O)O2)O

Canonical_SMILES CC(=CCc1c(O)c(C[C@H](C(O)(C)C)O)c2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)C

InChI 1/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3

InChI_3D 1S/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3/t19-,20+/m0/s1

AuxInfo 1/0/N:18,19,20,21,14,1,2,3,4,22,23,16,15,6,10,8,7,13,17,24,5,12,11,9,25,28,26,31,30,29,32,27/E:(1,2)(3,4)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;;d14;s13;s6s16;s15;s15;;;s8s14;s7;s23;s20s21s24;d13;s9s17;s10;s11;s12;s24;s25;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.7837,4.3558,0;5.4125,3.7581,0;1.736,-.0012,0;4.0803,2.6463,0;.868,1.5138,0;;1.7374,1.0057,0;4.773,4.5336,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4627,-1.005,0;-2.5988,.4962,0;1.8669,4.5142,0;.8666,5.5138,0;-.8653,-.5013,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.1175,5.4723,0;.8675,-1.4978,0;-.8675,1.5031,0;-.1327,3.5134,0;-.1331,4.5134,0;2.9449,3.326,0;5.3859,2.4301,0;3.4622,4.7388,0;5.9054,3.8421,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-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;1.8671,4.0142,0;1.8668,5.0142,0;2.3669,4.5143,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-.6147,-.9339,0;-1.1159,-.0686,0;.3676,2.5136,0;1.3676,2.514,0;1.3673,3.514,0;4.7972,5.8562,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.3826,3.0803,0;-.3832,4.9464,0;

Duplicates ChEBI187246_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187246_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187246_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187246_s0.sdf

Formula	C₂₅H₃₀O₇
MW	442.51
InChIKey	HSPZURODGUDKAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	3.6929
PSA	127.45
MR	121.846
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.45939
PM7_Total_Energy_ev	-5543.69733
PM7_Electronic_Energy_ev	-50176.92771
PM7_Dipole_Debye	2.80563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	439.89
PM7_COSMO_Volue_cubic_ang	532.36
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.7431844613918015
OPENEYE_Name	(2~{S})-8-[(2~{R})-2,3-dihydroxy-3-methyl-butyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC(C(C)(C)O)O)O2)O
Canonical_SMILES	CC(=CCc1c(O)c(C[C@H](C(O)(C)C)O)c2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)C
InChI	1/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3
InChI_3D	1S/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3/t19-,20+/m0/s1
AuxInfo	1/0/N:18,19,20,21,14,1,2,3,4,22,23,16,15,6,10,8,7,13,17,24,5,12,11,9,25,28,26,31,30,29,32,27/E:(1,2)(3,4)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;;d14;s13;s6s16;s15;s15;;;s8s14;s7;s23;s20s21s24;d13;s9s17;s10;s11;s12;s24;s25;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.7837,4.3558,0;5.4125,3.7581,0;1.736,-.0012,0;4.0803,2.6463,0;.868,1.5138,0;;1.7374,1.0057,0;4.773,4.5336,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4627,-1.005,0;-2.5988,.4962,0;1.8669,4.5142,0;.8666,5.5138,0;-.8653,-.5013,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.1175,5.4723,0;.8675,-1.4978,0;-.8675,1.5031,0;-.1327,3.5134,0;-.1331,4.5134,0;2.9449,3.326,0;5.3859,2.4301,0;3.4622,4.7388,0;5.9054,3.8421,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-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;1.8671,4.0142,0;1.8668,5.0142,0;2.3669,4.5143,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-.6147,-.9339,0;-1.1159,-.0686,0;.3676,2.5136,0;1.3676,2.514,0;1.3673,3.514,0;4.7972,5.8562,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.3826,3.0803,0;-.3832,4.9464,0;
Duplicates	ChEBI187246_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187246_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187246_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187246_s0.sdf