CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192235_s0 (105888)

Formula C₂₉H₃₄O₁₈

MW 670.58

InChIKey ZZNVCZGRNCQHCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.82

logP -2.4031

PSA 287.89

MR 153.502

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.42316

PM7_Total_Energy_ev -9334.06915

PM7_Electronic_Energy_ev -100492.28775

PM7_Dipole_Debye 8.25169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 525.89

PM7_COSMO_Volue_cubic_ang 729.46

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 3.441686917302337

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)O

Canonical_SMILES OC[C@@H]1O[C@@H](OC[C@H]2O[C@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(c(c3)OC)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3

InChI_3D 1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14-,15+,17+,18+,21-,22-,23-,24-,28+,29+/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,28,29,5,8,10,9,7,22,23,6,19,18,11,14,17,16,21,20,13,12,15,25,24,43,34,35,40,39,36,30,38,37,42,41,44,45,47,31,33,32,46/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;s16;s17;s16;s17;s19;s18;s20;s21;;;s22;s23;d14;s7s13;s23s24;s22s25;s8;s10;s11;s16;s17;s18;s19;s20;s21;s28;s9s26;s12s27;s15s24;s25s29;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;5.2766,-3.5934,0;11.4673,-5.0035,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;6.0895,4.5077,0;-.8639,-1.5013,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;10.1944,-3.4474,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;11.4471,-6.7533,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;8.9553,-6.0251,0;10.2894,-.6918,0;5.2216,4.011,0;-.8653,-.5013,0;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;5.444,-4.0645,0;11.9585,-5.0969,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;11.0885,-1.4737,0;10.1434,-1.8003,0;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;3.7533,-4.9598,0;11.8772,-7.0083,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;8.9496,-6.5251,0;10.6171,-.3141,0;

Duplicates ChEBI192235_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192235_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192235_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192235_s0.sdf

Formula	C₂₉H₃₄O₁₈
MW	670.58
InChIKey	ZZNVCZGRNCQHCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.82
logP	-2.4031
PSA	287.89
MR	153.502
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.42316
PM7_Total_Energy_ev	-9334.06915
PM7_Electronic_Energy_ev	-100492.28775
PM7_Dipole_Debye	8.25169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	525.89
PM7_COSMO_Volue_cubic_ang	729.46
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	3.441686917302337
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)O
Canonical_SMILES	OC[C@@H]1O[C@@H](OC[C@H]2O[C@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(c(c3)OC)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3
InChI_3D	1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14-,15+,17+,18+,21-,22-,23-,24-,28+,29+/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,28,29,5,8,10,9,7,22,23,6,19,18,11,14,17,16,21,20,13,12,15,25,24,43,34,35,40,39,36,30,38,37,42,41,44,45,47,31,33,32,46/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;s16;s17;s16;s17;s19;s18;s20;s21;;;s22;s23;d14;s7s13;s23s24;s22s25;s8;s10;s11;s16;s17;s18;s19;s20;s21;s28;s9s26;s12s27;s15s24;s25s29;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;5.2766,-3.5934,0;11.4673,-5.0035,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;6.0895,4.5077,0;-.8639,-1.5013,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;10.1944,-3.4474,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;11.4471,-6.7533,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;8.9553,-6.0251,0;10.2894,-.6918,0;5.2216,4.011,0;-.8653,-.5013,0;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;5.444,-4.0645,0;11.9585,-5.0969,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;11.0885,-1.4737,0;10.1434,-1.8003,0;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;3.7533,-4.9598,0;11.8772,-7.0083,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;8.9496,-6.5251,0;10.6171,-.3141,0;
Duplicates	ChEBI192235_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192235_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192235_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192235_s0.sdf