CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28472 (8234)

Formula C₃₀H₂₄O₁₂

MW 576.51

InChIKey NSEWTSAADLNHNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.58

logP 2.7935

PSA 209.76

MR 144.144

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.35807

PM7_Total_Energy_ev -7551.24448

PM7_Electronic_Energy_ev -74696.66197

PM7_Dipole_Debye 6.14063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 486.53

PM7_COSMO_Volue_cubic_ang 613.35

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.42729859736934

OPENEYE_Name (1~{R},5~{R},6~{R},13~{S},21~{R})-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

SMILES c1cc(c(cc1C2C(Cc3c(c4c(cc3O)OC5(C(C4c6c(cc(cc6O)O)O5)O)c7ccc(c(c7)O)O)O2)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI 1/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2

InChI_3D 1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,8,25,7,10,11,22,13,18,19,23,20,21,24,28,16,15,14,12,26,27,17,29,30,38,34,35,39,36,37,40,41,42,31,33,32/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1d5;s2d6;;;;d7s12;d8s14;d12s13;s3;s4;s5d18;s6d19;s8d9;s7d13;s9d14;s13;s12s14;s10;s25s27;s26;s11s29;s17s27;s15s30;s16s30;s18;s19;s20;s21;s22;s23;s24;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;3.1599,5.3711,0;-.8675,.4975,0;2.8151,6.3099,0;.8675,1.5027,0;4.7903,5.9647,0;5.6803,1.0762,0;2.4648,-.0325,0;3.79,-1.1478,0;.8675,.4975,0;4.1442,5.1946,0;4.0536,1.6709,0;4.3519,-.0353,0;2.768,1.6728,0;5.0387,1.8431,0;3.1087,.7326,0;3.7102,.7317,0;-.8675,1.5027,0;3.4613,7.0799,0;0,2.0104,0;4.4521,6.9112,0;2.8054,-.9727,0;5.3369,.137,0;4.4339,-.3827,0;4.0085,-.9745,0;3.4119,2.4379,0;2.3818,-.3797,0;3.0235,-1.1467,0;3.7553,3.3771,0;4.7404,3.5493,0;2.7252,.5595,0;5.382,2.7823,0;4.0932,.5575,0;-1.735,2.0001,0;3.1165,8.0186,0;0,3.0104,0;5.0949,7.6772,0;1.6786,-2.3117,0;6.4599,-1.2052,0;5.4184,-.5577,0;3.6196,-2.792,0;2.0323,3.6835,0;0,-.5,0;2.8385,4.9881,0;-1.3001,.2469,0;2.3226,6.396,0;1.3012,1.7514,0;5.2825,5.8764,0;6.1729,1.1623,0;1.9725,.055,0;3.9603,-1.6179,0;4.5008,-1.062,0;4.0078,-1.4745,0;2.9793,2.6885,0;2.0598,-.7623,0;2.5901,-1.396,0;3.756,3.8771,0;-2.1673,1.7489,0;2.6238,8.1039,0;-.433,3.2604,0;4.9239,8.1471,0;1.1863,-2.2241,0;6.9524,-1.1191,0;5.5888,-1.0278,0;3.2977,-3.1746,0;1.7104,3.3009,0;

Duplicates ChEBI28472;ChEBI169780;ChEBI191732;ChEBI191829

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28472.sdf

Formula	C₃₀H₂₄O₁₂
MW	576.51
InChIKey	NSEWTSAADLNHNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.58
logP	2.7935
PSA	209.76
MR	144.144
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.35807
PM7_Total_Energy_ev	-7551.24448
PM7_Electronic_Energy_ev	-74696.66197
PM7_Dipole_Debye	6.14063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	486.53
PM7_COSMO_Volue_cubic_ang	613.35
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.42729859736934
OPENEYE_Name	(1~{R},5~{R},6~{R},13~{S},21~{R})-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES	c1cc(c(cc1C2C(Cc3c(c4c(cc3O)OC5(C(C4c6c(cc(cc6O)O)O5)O)c7ccc(c(c7)O)O)O2)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
InChI	1/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2
InChI_3D	1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,8,25,7,10,11,22,13,18,19,23,20,21,24,28,16,15,14,12,26,27,17,29,30,38,34,35,39,36,37,40,41,42,31,33,32/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1d5;s2d6;;;;d7s12;d8s14;d12s13;s3;s4;s5d18;s6d19;s8d9;s7d13;s9d14;s13;s12s14;s10;s25s27;s26;s11s29;s17s27;s15s30;s16s30;s18;s19;s20;s21;s22;s23;s24;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;3.1599,5.3711,0;-.8675,.4975,0;2.8151,6.3099,0;.8675,1.5027,0;4.7903,5.9647,0;5.6803,1.0762,0;2.4648,-.0325,0;3.79,-1.1478,0;.8675,.4975,0;4.1442,5.1946,0;4.0536,1.6709,0;4.3519,-.0353,0;2.768,1.6728,0;5.0387,1.8431,0;3.1087,.7326,0;3.7102,.7317,0;-.8675,1.5027,0;3.4613,7.0799,0;0,2.0104,0;4.4521,6.9112,0;2.8054,-.9727,0;5.3369,.137,0;4.4339,-.3827,0;4.0085,-.9745,0;3.4119,2.4379,0;2.3818,-.3797,0;3.0235,-1.1467,0;3.7553,3.3771,0;4.7404,3.5493,0;2.7252,.5595,0;5.382,2.7823,0;4.0932,.5575,0;-1.735,2.0001,0;3.1165,8.0186,0;0,3.0104,0;5.0949,7.6772,0;1.6786,-2.3117,0;6.4599,-1.2052,0;5.4184,-.5577,0;3.6196,-2.792,0;2.0323,3.6835,0;0,-.5,0;2.8385,4.9881,0;-1.3001,.2469,0;2.3226,6.396,0;1.3012,1.7514,0;5.2825,5.8764,0;6.1729,1.1623,0;1.9725,.055,0;3.9603,-1.6179,0;4.5008,-1.062,0;4.0078,-1.4745,0;2.9793,2.6885,0;2.0598,-.7623,0;2.5901,-1.396,0;3.756,3.8771,0;-2.1673,1.7489,0;2.6238,8.1039,0;-.433,3.2604,0;4.9239,8.1471,0;1.1863,-2.2241,0;6.9524,-1.1191,0;5.5888,-1.0278,0;3.2977,-3.1746,0;1.7104,3.3009,0;
Duplicates	ChEBI28472;ChEBI169780;ChEBI191732;ChEBI191829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28472.sdf