CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186474 (101001)

Formula C₂₆H₃₂O₇

MW 456.53

InChIKey ZCVGLTYGHRXWLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 4.3261

PSA 127.45

MR 127.514

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.38552

PM7_Total_Energy_ev -5693.06833

PM7_Electronic_Energy_ev -52431.36707

PM7_Dipole_Debye 4.9784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 462.83

PM7_COSMO_Volue_cubic_ang 555.07

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.634724395083856

OPENEYE_Name 2-[(1~{S},2~{R})-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-5-methoxy-6-(3-methylbut-2-enyl)indan-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone

SMILES c1c2c(c(c(c1CC=C(C)C)OC)O)CC(C2CC(=O)c3c(cc(cc3O)O)O)C(C)(C)O

Canonical_SMILES COc1c(CC=C(C)C)cc2c(c1O)C[C@H]([C@@H]2CC(=O)c1c(O)cc(cc1O)O)C(O)(C)C

InChI 1/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3

InChI_3D 1S/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,13,24,1,2,3,16,25,15,7,8,5,17,6,18,9,10,14,4,11,12,26,28,29,30,27,31,32,33/E:(1,2)(3,4)(9,10)(20,21)(28,29)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s1;d2s3;s2d4;d3s4;d6;d7s11;;s4;d13;s6;s5;s16s17;s15;s15;;;;s7s13;s14s17;s18s21s22;d14;s8;s9;s10;s11;s26;s12s23;s1;s2;s3;s13;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;s32;/rC:.868,.5079,0;2.7806,5.9652,0;4.1872,4.9493,0;2.6042,4.239,0;1.736,0,0;1.736,-1.0071,0;;3.7757,5.8664,0;2.1928,5.1562,0;3.6036,4.1309,0;.868,-1.5037,0;0,-1.0058,0;-1.735,.995,0;1.5755,2.8233,0;-1.7379,1.995,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-2.6053,2.4924,0;-.8733,2.4975,0;5.2554,-.0756,0;5.3293,1.3367,0;-1.5129,-2.8829,0;-.8675,.4975,0;1.9822,1.9098,0;4.5862,.6675,0;.581,2.928,0;4.36,6.6779,0;1.1981,5.2593,0;4.0129,3.2186,0;.8674,-2.5037,0;3.917,1.4106,0;-1.5143,-1.8829,0;.868,1.0079,0;2.5759,6.4214,0;4.6848,4.8999,0;-2.1672,.7437,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;3.6574,-.8382,0;-2.8541,2.0587,0;-2.3566,2.9262,0;-3.0391,2.7412,0;-1.1246,2.9298,0;-.622,2.0652,0;-.441,2.7487,0;4.8839,-.4102,0;5.6269,.259,0;5.59,-.4472,0;5.6639,.9651,0;5.7008,1.6713,0;4.9947,1.7082,0;-1.0129,-2.8822,0;-2.0129,-2.8836,0;-1.5122,-3.3829,0;-1.1162,.0637,0;-.6187,.9312,0;2.4389,2.1131,0;1.5254,1.7064,0;4.1547,7.1338,0;.9048,4.8544,0;4.5103,3.1677,0;1.3003,-2.7539,0;4.0715,1.8861,0;

Duplicates ChEBI186474

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186474.sdf

Formula	C₂₆H₃₂O₇
MW	456.53
InChIKey	ZCVGLTYGHRXWLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	4.3261
PSA	127.45
MR	127.514
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.38552
PM7_Total_Energy_ev	-5693.06833
PM7_Electronic_Energy_ev	-52431.36707
PM7_Dipole_Debye	4.9784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	462.83
PM7_COSMO_Volue_cubic_ang	555.07
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.634724395083856
OPENEYE_Name	2-[(1~{S},2~{R})-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-5-methoxy-6-(3-methylbut-2-enyl)indan-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone
SMILES	c1c2c(c(c(c1CC=C(C)C)OC)O)CC(C2CC(=O)c3c(cc(cc3O)O)O)C(C)(C)O
Canonical_SMILES	COc1c(CC=C(C)C)cc2c(c1O)C[C@H]([C@@H]2CC(=O)c1c(O)cc(cc1O)O)C(O)(C)C
InChI	1/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3
InChI_3D	1S/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,13,24,1,2,3,16,25,15,7,8,5,17,6,18,9,10,14,4,11,12,26,28,29,30,27,31,32,33/E:(1,2)(3,4)(9,10)(20,21)(28,29)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s1;d2s3;s2d4;d3s4;d6;d7s11;;s4;d13;s6;s5;s16s17;s15;s15;;;;s7s13;s14s17;s18s21s22;d14;s8;s9;s10;s11;s26;s12s23;s1;s2;s3;s13;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;s32;/rC:.868,.5079,0;2.7806,5.9652,0;4.1872,4.9493,0;2.6042,4.239,0;1.736,0,0;1.736,-1.0071,0;;3.7757,5.8664,0;2.1928,5.1562,0;3.6036,4.1309,0;.868,-1.5037,0;0,-1.0058,0;-1.735,.995,0;1.5755,2.8233,0;-1.7379,1.995,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-2.6053,2.4924,0;-.8733,2.4975,0;5.2554,-.0756,0;5.3293,1.3367,0;-1.5129,-2.8829,0;-.8675,.4975,0;1.9822,1.9098,0;4.5862,.6675,0;.581,2.928,0;4.36,6.6779,0;1.1981,5.2593,0;4.0129,3.2186,0;.8674,-2.5037,0;3.917,1.4106,0;-1.5143,-1.8829,0;.868,1.0079,0;2.5759,6.4214,0;4.6848,4.8999,0;-2.1672,.7437,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;3.6574,-.8382,0;-2.8541,2.0587,0;-2.3566,2.9262,0;-3.0391,2.7412,0;-1.1246,2.9298,0;-.622,2.0652,0;-.441,2.7487,0;4.8839,-.4102,0;5.6269,.259,0;5.59,-.4472,0;5.6639,.9651,0;5.7008,1.6713,0;4.9947,1.7082,0;-1.0129,-2.8822,0;-2.0129,-2.8836,0;-1.5122,-3.3829,0;-1.1162,.0637,0;-.6187,.9312,0;2.4389,2.1131,0;1.5254,1.7064,0;4.1547,7.1338,0;.9048,4.8544,0;4.5103,3.1677,0;1.3003,-2.7539,0;4.0715,1.8861,0;
Duplicates	ChEBI186474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186474.sdf