CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192854_s0 (106365)

Formula C₂₇H₃₀O₁₆

MW 610.52

InChIKey HIRWMGZVIYIRJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 16

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.82

logP -1.7726

PSA 258.43

MR 141.041

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -603.81757

PM7_Total_Energy_ev -8444.57226

PM7_Electronic_Energy_ev -86625.82668

PM7_Dipole_Debye 6.9301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 487.21

PM7_COSMO_Volue_cubic_ang 652.67

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.3585

PM7_Electronigativity_ev 5.3585

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.5824731441048034

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3

InChI_3D 1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16+,18-,19+,21-,22-,23-,26+,27-/m0/s1

AuxInfo 1/0/N:26,1,2,3,5,4,16,27,6,11,9,12,17,10,8,23,7,18,20,14,19,21,22,13,15,24,25,33,32,34,35,36,38,28,37,39,40,41,30,43,29,31,42/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;;s23;d14;s8s13;s16s24;s23s25;s9;s11;s12;s17;s18;s19;s20;s21;s22;s10s26;s15s25;s24s27;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.1874,-3.2911,0;11.8238,-4.0691,0;11.4673,-5.0035,0;5.2766,-3.5934,0;6.263,-3.4291,0;10.4809,-5.1676,0;4.6366,-2.8249,0;6.613,-2.4868,0;9.8444,-4.3896,0;4.9866,-1.8826,0;6.0895,4.5077,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;13.3266,-4.9659,0;11.4471,-6.7533,0;3.7561,-4.4598,0;6.248,-5.179,0;8.9553,-6.0251,0;3.7734,-2.3201,0;5.2216,4.011,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.624,-3.0474,0;11.0241,-2.8185,0;12.1503,-3.6905,0;11.9585,-5.0969,0;5.444,-4.0645,0;6.7547,-3.5197,0;10.6469,-5.6393,0;4.3134,-3.2064,0;6.9384,-2.1072,0;9.519,-4.7692,0;4.4946,-1.7935,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;13.7631,-4.7222,0;11.8772,-7.0083,0;3.7533,-4.9598,0;6.6789,-5.4327,0;8.9496,-6.5251,0;3.339,-2.5676,0;

Duplicates ChEBI192854_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192854_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192854_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192854_s0.sdf

Formula	C₂₇H₃₀O₁₆
MW	610.52
InChIKey	HIRWMGZVIYIRJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	16
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.82
logP	-1.7726
PSA	258.43
MR	141.041
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-603.81757
PM7_Total_Energy_ev	-8444.57226
PM7_Electronic_Energy_ev	-86625.82668
PM7_Dipole_Debye	6.9301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	487.21
PM7_COSMO_Volue_cubic_ang	652.67
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.3585
PM7_Electronigativity_ev	5.3585
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.5824731441048034
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3
InChI_3D	1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16+,18-,19+,21-,22-,23-,26+,27-/m0/s1
AuxInfo	1/0/N:26,1,2,3,5,4,16,27,6,11,9,12,17,10,8,23,7,18,20,14,19,21,22,13,15,24,25,33,32,34,35,36,38,28,37,39,40,41,30,43,29,31,42/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;;s23;d14;s8s13;s16s24;s23s25;s9;s11;s12;s17;s18;s19;s20;s21;s22;s10s26;s15s25;s24s27;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.1874,-3.2911,0;11.8238,-4.0691,0;11.4673,-5.0035,0;5.2766,-3.5934,0;6.263,-3.4291,0;10.4809,-5.1676,0;4.6366,-2.8249,0;6.613,-2.4868,0;9.8444,-4.3896,0;4.9866,-1.8826,0;6.0895,4.5077,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;13.3266,-4.9659,0;11.4471,-6.7533,0;3.7561,-4.4598,0;6.248,-5.179,0;8.9553,-6.0251,0;3.7734,-2.3201,0;5.2216,4.011,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.624,-3.0474,0;11.0241,-2.8185,0;12.1503,-3.6905,0;11.9585,-5.0969,0;5.444,-4.0645,0;6.7547,-3.5197,0;10.6469,-5.6393,0;4.3134,-3.2064,0;6.9384,-2.1072,0;9.519,-4.7692,0;4.4946,-1.7935,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;13.7631,-4.7222,0;11.8772,-7.0083,0;3.7533,-4.9598,0;6.6789,-5.4327,0;8.9496,-6.5251,0;3.339,-2.5676,0;
Duplicates	ChEBI192854_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192854_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192854_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192854_s0.sdf