CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183112_s0 (97968)

Formula C₃₀H₂₆O₁₃

MW 594.53

InChIKey GZRFRVHXDLGUFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.03

logP 1.677

PSA 216.58

MR 148.622

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.32319

PM7_Total_Energy_ev -7871.89947

PM7_Electronic_Energy_ev -76522.97787

PM7_Dipole_Debye 2.45268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 516.16

PM7_COSMO_Volue_cubic_ang 651.43

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 4.025437270501836

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1c2c(cc-3c(cc(=O)cc3o2)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)O)O)O)O

Canonical_SMILES O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(=O)cc3oc2c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30-31,33-35,37-39H,13H2

InChI_3D 1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30-31,33-35,37-39H,13H2/b8-3+/t24-,26-,27+,28+,30-/m1/s1

AuxInfo 1/0/N:2,3,22,1,5,6,4,23,7,15,14,13,30,9,8,10,21,17,11,20,12,18,19,28,24,26,25,27,16,29,35,31,36,38,37,32,40,39,41,43,33,42,34/E:(1,2)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;;;;s8;d13;d14s17;s13d16;d15s17;s14s15;s9;w22;s23;;s25;s25;s26;s27;s28;d21;d24;s16s18;s28s29;s10;s11;s12;s20;s25;s26;s27;s19s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;12.0042,.9413,0;10.687,2.0705,0;6.0796,1.4948,0;12.6584,1.7045,0;11.3412,2.8337,0;4.3484,2.5066,0;4.3446,1.5014,0;11.0218,1.1282,0;12.3302,2.6545,0;6.0834,2.5,0;5.2178,3.011,0;2.6026,-.5032,0;.868,1.5138,0;;3.4774,1.0034,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;.868,-.4978,0;0,1.0057,0;10.371,.369,0;9.388,.553,0;8.7372,-.2062,0;4.628,-3.2166,0;5.6145,-3.0524,0;3.9881,-2.4482,0;5.9645,-2.1101,0;4.3381,-1.5059,0;7.1035,-.7814,0;-.8675,1.5031,0;9.0693,-1.1495,0;2.6052,1.5109,0;5.3281,-1.3321,0;12.9811,3.4138,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;3.1076,-4.0831,0;5.5995,-4.8023,0;3.1249,-1.9433,0;4.3408,-.5059,0;7.7543,-.0222,0;5.2083,.5006,0;12.1696,.4695,0;10.1954,2.1618,0;6.5113,1.2425,0;13.1496,1.611,0;11.1737,3.3048,0;3.9156,2.7569,0;2.6012,-1.0032,0;.8678,2.0138,0;-.4327,-.2506,0;10.537,-.1026,0;9.222,1.0246,0;4.7955,-3.6878,0;6.1062,-3.1429,0;3.6649,-2.8297,0;6.3954,-2.3638,0;3.8461,-1.4168,0;7.4831,-1.1068,0;6.7239,-.456,0;13.4725,3.3218,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;3.1048,-4.5831,0;6.0304,-5.056,0;2.6905,-2.1909,0;

Duplicates ChEBI183112_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183112_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183112_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183112_s0.sdf

Formula	C₃₀H₂₆O₁₃
MW	594.53
InChIKey	GZRFRVHXDLGUFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.03
logP	1.677
PSA	216.58
MR	148.622
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.32319
PM7_Total_Energy_ev	-7871.89947
PM7_Electronic_Energy_ev	-76522.97787
PM7_Dipole_Debye	2.45268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	516.16
PM7_COSMO_Volue_cubic_ang	651.43
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	4.025437270501836
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(cc-3c(cc(=O)cc3o2)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)O)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(=O)cc3oc2c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30-31,33-35,37-39H,13H2
InChI_3D	1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30-31,33-35,37-39H,13H2/b8-3+/t24-,26-,27+,28+,30-/m1/s1
AuxInfo	1/0/N:2,3,22,1,5,6,4,23,7,15,14,13,30,9,8,10,21,17,11,20,12,18,19,28,24,26,25,27,16,29,35,31,36,38,37,32,40,39,41,43,33,42,34/E:(1,2)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;;;;s8;d13;d14s17;s13d16;d15s17;s14s15;s9;w22;s23;;s25;s25;s26;s27;s28;d21;d24;s16s18;s28s29;s10;s11;s12;s20;s25;s26;s27;s19s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;12.0042,.9413,0;10.687,2.0705,0;6.0796,1.4948,0;12.6584,1.7045,0;11.3412,2.8337,0;4.3484,2.5066,0;4.3446,1.5014,0;11.0218,1.1282,0;12.3302,2.6545,0;6.0834,2.5,0;5.2178,3.011,0;2.6026,-.5032,0;.868,1.5138,0;;3.4774,1.0034,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;.868,-.4978,0;0,1.0057,0;10.371,.369,0;9.388,.553,0;8.7372,-.2062,0;4.628,-3.2166,0;5.6145,-3.0524,0;3.9881,-2.4482,0;5.9645,-2.1101,0;4.3381,-1.5059,0;7.1035,-.7814,0;-.8675,1.5031,0;9.0693,-1.1495,0;2.6052,1.5109,0;5.3281,-1.3321,0;12.9811,3.4138,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;3.1076,-4.0831,0;5.5995,-4.8023,0;3.1249,-1.9433,0;4.3408,-.5059,0;7.7543,-.0222,0;5.2083,.5006,0;12.1696,.4695,0;10.1954,2.1618,0;6.5113,1.2425,0;13.1496,1.611,0;11.1737,3.3048,0;3.9156,2.7569,0;2.6012,-1.0032,0;.8678,2.0138,0;-.4327,-.2506,0;10.537,-.1026,0;9.222,1.0246,0;4.7955,-3.6878,0;6.1062,-3.1429,0;3.6649,-2.8297,0;6.3954,-2.3638,0;3.8461,-1.4168,0;7.4831,-1.1068,0;6.7239,-.456,0;13.4725,3.3218,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;3.1048,-4.5831,0;6.0304,-5.056,0;2.6905,-2.1909,0;
Duplicates	ChEBI183112_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183112_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183112_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183112_s0.sdf