CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192427 (106043)

Formula C₂₈H₃₂O₁₇

MW 640.55

InChIKey VKVBSQRURLRCHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.78

logP -2.7628

PSA 278.66

MR 146.748

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -641.91882

PM7_Total_Energy_ev -8889.36603

PM7_Electronic_Energy_ev -91646.09925

PM7_Dipole_Debye 4.98138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 527.45

PM7_COSMO_Volue_cubic_ang 685.09

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.6545351001105515

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3

InChI_3D 1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1

AuxInfo 1/0/N:26,1,2,3,5,4,27,28,6,11,12,9,10,8,22,23,7,18,19,14,16,17,20,21,13,15,24,25,41,42,33,34,37,38,29,35,36,39,40,44,30,43,31,32,45/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;;s22;s23;d14;s8s13;s22s24;s23s25;s11;s12;s16;s17;s18;s19;s20;s21;s27;s28;s9s24;s10s26;s15s25;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;5.2766,-3.5934,0;8.2237,5.5473,0;6.263,-3.4291,0;6.597,4.9441,0;4.6366,-2.8249,0;8.5732,4.6048,0;6.613,-2.4868,0;6.9464,4.0016,0;4.9866,-1.8826,0;7.8206,1.4931,0;9.7113,3.2754,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;5.7175,6.5795,0;3.7561,-4.4598,0;8.2099,7.2972,0;6.248,-5.179,0;5.7335,4.4397,0;3.7734,-2.3201,0;10.3617,2.5158,0;8.4028,-.3989,0;6.9485,3.0016,0;6.9541,.9939,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.4051,6.1832,0;5.444,-4.0645,0;8.7155,5.6375,0;6.7547,-3.5197,0;6.274,5.3258,0;4.3134,-3.2064,0;9.0042,4.8582,0;7.0439,-2.7405,0;6.4544,3.9128,0;4.4946,-1.7935,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;10.0912,3.6006,0;9.3315,2.9502,0;8.1316,-1.4836,0;7.3724,-.8328,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.715,7.0795,0;3.7533,-4.9598,0;8.6409,7.5506,0;6.6789,-5.4327,0;5.2992,4.6875,0;3.339,-2.5676,0;10.8532,2.6075,0;8.8943,-.491,0;

Duplicates ChEBI192427

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192427.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192427.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192427.sdf

Formula	C₂₈H₃₂O₁₇
MW	640.55
InChIKey	VKVBSQRURLRCHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.78
logP	-2.7628
PSA	278.66
MR	146.748
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-641.91882
PM7_Total_Energy_ev	-8889.36603
PM7_Electronic_Energy_ev	-91646.09925
PM7_Dipole_Debye	4.98138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	527.45
PM7_COSMO_Volue_cubic_ang	685.09
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.6545351001105515
OPENEYE_Name	5,7-dihydroxy-2-[3-methoxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
InChI_3D	1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
AuxInfo	1/0/N:26,1,2,3,5,4,27,28,6,11,12,9,10,8,22,23,7,18,19,14,16,17,20,21,13,15,24,25,41,42,33,34,37,38,29,35,36,39,40,44,30,43,31,32,45/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;;s22;s23;d14;s8s13;s22s24;s23s25;s11;s12;s16;s17;s18;s19;s20;s21;s27;s28;s9s24;s10s26;s15s25;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;5.2766,-3.5934,0;8.2237,5.5473,0;6.263,-3.4291,0;6.597,4.9441,0;4.6366,-2.8249,0;8.5732,4.6048,0;6.613,-2.4868,0;6.9464,4.0016,0;4.9866,-1.8826,0;7.8206,1.4931,0;9.7113,3.2754,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;5.7175,6.5795,0;3.7561,-4.4598,0;8.2099,7.2972,0;6.248,-5.179,0;5.7335,4.4397,0;3.7734,-2.3201,0;10.3617,2.5158,0;8.4028,-.3989,0;6.9485,3.0016,0;6.9541,.9939,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.4051,6.1832,0;5.444,-4.0645,0;8.7155,5.6375,0;6.7547,-3.5197,0;6.274,5.3258,0;4.3134,-3.2064,0;9.0042,4.8582,0;7.0439,-2.7405,0;6.4544,3.9128,0;4.4946,-1.7935,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;10.0912,3.6006,0;9.3315,2.9502,0;8.1316,-1.4836,0;7.3724,-.8328,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.715,7.0795,0;3.7533,-4.9598,0;8.6409,7.5506,0;6.6789,-5.4327,0;5.2992,4.6875,0;3.339,-2.5676,0;10.8532,2.6075,0;8.8943,-.491,0;
Duplicates	ChEBI192427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192427.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192427.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192427.sdf