CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187625_s0 (102038)

Formula C₂₆H₃₀O₁₂

MW 534.52

InChIKey BQLZQPGWNVTIHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.78

logP 0.459

PSA 210.51

MR 133.528

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.57009

PM7_Total_Energy_ev -7141.72872

PM7_Electronic_Energy_ev -67136.42146

PM7_Dipole_Debye 1.53965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 483.77

PM7_COSMO_Volue_cubic_ang 592.03

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 3.2821251270325202

OPENEYE_Name 3,5-dihydroxy-6-(3-hydroxy-3-methyl-butyl)-2-(4-hydroxyphenyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)CCC(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(cc4)O)c(c(=O)c3c(c2CCC(O)(C)C)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3

InChI_3D 1S/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,19-,21+,23+,25-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,23,25,5,24,6,10,8,11,9,19,7,12,17,14,16,15,18,13,20,26,36,30,31,34,27,33,32,35,37,28,38,29/E:(1,2)(3,4)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s6;s7;d13s14;;s16;s16;s17;s18;;;s8;s19;s23;s21s22s25;d14;s9s13;s19s20;s10;s12;s15;s16;s17;s18;s24;s26;s11s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;s37;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.0972,-.6385,0;-3.4612,-2.005,0;-.8653,-.5013,0;-3.6317,1.763,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-2.0947,-2.3691,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-2.6645,-.3878,0;-3.5298,-.8891,0;-3.3478,-.2058,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-3.8939,-2.2556,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-1.9812,-.5699,0;-1.48,-1.4352,0;6.9563,3.5005,0;1.3004,-1.748,0;4.3394,-1.0059,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;-2.344,-2.8024,0;

Duplicates ChEBI187625_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187625_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187625_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187625_s0.sdf

Formula	C₂₆H₃₀O₁₂
MW	534.52
InChIKey	BQLZQPGWNVTIHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.78
logP	0.459
PSA	210.51
MR	133.528
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.57009
PM7_Total_Energy_ev	-7141.72872
PM7_Electronic_Energy_ev	-67136.42146
PM7_Dipole_Debye	1.53965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	483.77
PM7_COSMO_Volue_cubic_ang	592.03
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	3.2821251270325202
OPENEYE_Name	3,5-dihydroxy-6-(3-hydroxy-3-methyl-butyl)-2-(4-hydroxyphenyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)CCC(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(cc4)O)c(c(=O)c3c(c2CCC(O)(C)C)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3
InChI_3D	1S/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,19-,21+,23+,25-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,23,25,5,24,6,10,8,11,9,19,7,12,17,14,16,15,18,13,20,26,36,30,31,34,27,33,32,35,37,28,38,29/E:(1,2)(3,4)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s6;s7;d13s14;;s16;s16;s17;s18;;;s8;s19;s23;s21s22s25;d14;s9s13;s19s20;s10;s12;s15;s16;s17;s18;s24;s26;s11s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;s37;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.0972,-.6385,0;-3.4612,-2.005,0;-.8653,-.5013,0;-3.6317,1.763,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-2.0947,-2.3691,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-2.6645,-.3878,0;-3.5298,-.8891,0;-3.3478,-.2058,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-3.8939,-2.2556,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-1.9812,-.5699,0;-1.48,-1.4352,0;6.9563,3.5005,0;1.3004,-1.748,0;4.3394,-1.0059,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;-2.344,-2.8024,0;
Duplicates	ChEBI187625_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187625_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187625_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187625_s0.sdf