CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184645_s0 (99345)

Formula C₂₈H₃₂O₁₃

MW 576.55

InChIKey HKKXKZVCSZYRHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.88

logP 0.2323

PSA 197.74

MR 140.64

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.26043

PM7_Total_Energy_ev -7708.51101

PM7_Electronic_Energy_ev -76773.53069

PM7_Dipole_Debye 8.18564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 515.16

PM7_COSMO_Volue_cubic_ang 638.43

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.316419802041067

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

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)C)O)O)O)OC

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)c1ccccc1

InChI 1/C28H32O13/c1-11-19(30)22(33)24(35)27(37-11)41-26-23(34)20(31)12(2)38-28(26)40-25-17(36-3)10-16-18(21(25)32)14(29)9-15(39-16)13-7-5-4-6-8-13/h4-12,19-20,22-24,26-28,30-35H,1-3H3

InChI_3D 1S/C28H32O13/c1-11-19(30)22(33)24(35)27(37-11)41-26-23(34)20(31)12(2)38-28(26)40-25-17(36-3)10-16-18(21(25)32)14(29)9-15(39-16)13-7-5-4-6-8-13/h4-12,19-20,22-24,26-28,30-35H,1-3H3/t11-,12+,19-,20-,22-,23-,24-,26+,27+,28-/m0/s1

AuxInfo 1/0/N:26,27,28,1,2,3,4,5,13,6,22,23,7,15,14,9,10,8,18,19,11,16,17,20,12,21,24,25,29,36,37,33,34,35,38,40,31,32,30,39,41/E:(5,6)(7,8)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;;d15;s9s14;s22s24;s23s25;s11;s16;s17;s18;s19;s20;s12s25;s10s28;s21s24;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.2156,-1.2139,0;-.5658,-3.9608,0;-5.5655,-2.1508,0;.42,-3.7924,0;-4.2303,-1.0428,0;-1.2089,-3.195,0;-4.9235,-2.9243,0;.7661,-2.8487,0;-3.5884,-1.8163,0;-.8628,-2.2512,0;-4.3405,-4.5743,0;2.2777,-3.7305,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.9318,-2.761,0;.1265,-2.0733,0;.8675,-1.4978,0;-5.2077,.536,0;-2.0827,-4.8335,0;-7.0745,-1.2646,0;.4122,-5.5424,0;-2.7109,-.1746,0;-.8653,-.5013,0;-.8675,1.5031,0;-2.7231,-2.3177,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-5.7074,-1.124,0;-.3964,-4.4312,0;-5.8893,-2.5317,0;.9121,-3.881,0;-4.3997,-.5724,0;-1.5305,-3.5778,0;-5.3584,-3.1711,0;1.09,-2.4678,0;-3.2657,-1.4345,0;-1.3551,-2.1642,0;-3.869,-4.4077,0;-4.8119,-4.7409,0;-4.1739,-5.0458,0;2.0258,-4.1623,0;2.5297,-3.2986,0;2.7096,-3.9824,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.3004,-1.748,0;-5.6396,.788,0;-2.0834,-5.3335,0;-7.5094,-1.5114,0;.8441,-5.7943,0;-2.7086,.3254,0;

Duplicates ChEBI184645_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184645_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184645_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184645_s0.sdf

Formula	C₂₈H₃₂O₁₃
MW	576.55
InChIKey	HKKXKZVCSZYRHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.88
logP	0.2323
PSA	197.74
MR	140.64
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.26043
PM7_Total_Energy_ev	-7708.51101
PM7_Electronic_Energy_ev	-76773.53069
PM7_Dipole_Debye	8.18564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	515.16
PM7_COSMO_Volue_cubic_ang	638.43
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.316419802041067
OPENEYE_Name	6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-7-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)C)O)O)O)OC
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)c1ccccc1
InChI	1/C28H32O13/c1-11-19(30)22(33)24(35)27(37-11)41-26-23(34)20(31)12(2)38-28(26)40-25-17(36-3)10-16-18(21(25)32)14(29)9-15(39-16)13-7-5-4-6-8-13/h4-12,19-20,22-24,26-28,30-35H,1-3H3
InChI_3D	1S/C28H32O13/c1-11-19(30)22(33)24(35)27(37-11)41-26-23(34)20(31)12(2)38-28(26)40-25-17(36-3)10-16-18(21(25)32)14(29)9-15(39-16)13-7-5-4-6-8-13/h4-12,19-20,22-24,26-28,30-35H,1-3H3/t11-,12+,19-,20-,22-,23-,24-,26+,27+,28-/m0/s1
AuxInfo	1/0/N:26,27,28,1,2,3,4,5,13,6,22,23,7,15,14,9,10,8,18,19,11,16,17,20,12,21,24,25,29,36,37,33,34,35,38,40,31,32,30,39,41/E:(5,6)(7,8)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;;d15;s9s14;s22s24;s23s25;s11;s16;s17;s18;s19;s20;s12s25;s10s28;s21s24;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.2156,-1.2139,0;-.5658,-3.9608,0;-5.5655,-2.1508,0;.42,-3.7924,0;-4.2303,-1.0428,0;-1.2089,-3.195,0;-4.9235,-2.9243,0;.7661,-2.8487,0;-3.5884,-1.8163,0;-.8628,-2.2512,0;-4.3405,-4.5743,0;2.2777,-3.7305,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.9318,-2.761,0;.1265,-2.0733,0;.8675,-1.4978,0;-5.2077,.536,0;-2.0827,-4.8335,0;-7.0745,-1.2646,0;.4122,-5.5424,0;-2.7109,-.1746,0;-.8653,-.5013,0;-.8675,1.5031,0;-2.7231,-2.3177,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-5.7074,-1.124,0;-.3964,-4.4312,0;-5.8893,-2.5317,0;.9121,-3.881,0;-4.3997,-.5724,0;-1.5305,-3.5778,0;-5.3584,-3.1711,0;1.09,-2.4678,0;-3.2657,-1.4345,0;-1.3551,-2.1642,0;-3.869,-4.4077,0;-4.8119,-4.7409,0;-4.1739,-5.0458,0;2.0258,-4.1623,0;2.5297,-3.2986,0;2.7096,-3.9824,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.3004,-1.748,0;-5.6396,.788,0;-2.0834,-5.3335,0;-7.5094,-1.5114,0;.8441,-5.7943,0;-2.7086,.3254,0;
Duplicates	ChEBI184645_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184645_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184645_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184645_s0.sdf