CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6647 (2969)

Formula C₃₀H₂₄O₉

MW 528.51

InChIKey BHGCRZWUKWPRDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 4.4115

PSA 149.07

MR 138.936

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.39956

PM7_Total_Energy_ev -6665.98036

PM7_Electronic_Energy_ev -63979.21363

PM7_Dipole_Debye 0.50354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 468.89

PM7_COSMO_Volue_cubic_ang 580.17

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.3239890410958903

OPENEYE_Name (1~{S},5~{R},6~{R},13~{S})-5,13-bis(4-hydroxyphenyl)-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-tetrol

SMILES c1cc(ccc1C2C(Cc3c(c4c(cc3O)OC5(CC4c6c(cc(cc6O)O)O5)c7ccc(cc7)O)O2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@H]2C[C@@](O1)(Oc1c2c(O)cc(c1)O)c1ccc(cc1)O

InChI 1/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2

InChI_3D 1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,10,25,9,26,12,13,20,21,22,15,27,23,24,29,18,17,16,14,28,19,30,34,35,36,37,38,39,31,33,32/E:(1,2)(3,4)(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;;d9s14;d10s16;d14s15;s5d6;s7d8;s10d11;s9d15;s11d16;s15;;s14s16s26;s12;s25s28;s13s26;s19s28;s17s30;s18s30;s20;s21;s22;s23;s24;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;5.3621,.4579,0;6.6912,-.6574,0;-.8675,1.5027,0;.8675,1.5027,0;6.0083,1.2279,0;7.3374,.1126,0;2.9132,-3.8745,0;.342,-1.6478,0;.0413,-3.3535,0;;5.7069,-.4809,0;2.6124,-2.1687,0;1.2856,-3.2821,0;1.9696,-1.0554,0;3.2552,-2.9348,0;1.3268,-1.8215,0;1.6276,-2.3424,0;0,2.0104,0;6.9992,1.0592,0;-.3008,-2.4138,0;1.9284,-4.0481,0;1.0261,-3.5272,0;.3008,-3.4557,0;3.9392,-1.0554,0;2.9544,-1.2291,0;0,-1.75,0;-.342,-2.6897,0;4.582,-1.8214,0;.9848,-1.5764,0;4.24,-2.7611,0;1.6688,-2.7611,0;0,3.0104,0;7.6419,1.8252,0;-2.0242,-2.11,0;1.3298,-5.6926,0;1.3681,-4.4669,0;-1.4669,-4.0303,0;-1.3001,.2469,0;1.3001,.2469,0;4.8696,.544,0;6.8616,-1.1275,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8359,1.6972,0;7.8295,.0244,0;3.2346,-4.2575,0;.171,-1.178,0;-.2801,-3.7366,0;.4718,-3.9256,0;-.1322,-3.7057,0;3.7682,-.5856,0;4.3722,-.8054,0;2.9544,-.7291,0;-.4924,-1.6632,0;-.775,-2.4397,0;-.433,3.2604,0;7.4709,2.2951,0;-2.1952,-1.6401,0;1.6512,-6.0756,0;1.0467,-4.8499,0;-1.9593,-3.9434,0;

Duplicates ChEBI6647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6647.sdf

Formula	C₃₀H₂₄O₉
MW	528.51
InChIKey	BHGCRZWUKWPRDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	4.4115
PSA	149.07
MR	138.936
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.39956
PM7_Total_Energy_ev	-6665.98036
PM7_Electronic_Energy_ev	-63979.21363
PM7_Dipole_Debye	0.50354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	468.89
PM7_COSMO_Volue_cubic_ang	580.17
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.3239890410958903
OPENEYE_Name	(1~{S},5~{R},6~{R},13~{S})-5,13-bis(4-hydroxyphenyl)-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-tetrol
SMILES	c1cc(ccc1C2C(Cc3c(c4c(cc3O)OC5(CC4c6c(cc(cc6O)O)O5)c7ccc(cc7)O)O2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@H]2C[C@@](O1)(Oc1c2c(O)cc(c1)O)c1ccc(cc1)O
InChI	1/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2
InChI_3D	1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,10,25,9,26,12,13,20,21,22,15,27,23,24,29,18,17,16,14,28,19,30,34,35,36,37,38,39,31,33,32/E:(1,2)(3,4)(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;;d9s14;d10s16;d14s15;s5d6;s7d8;s10d11;s9d15;s11d16;s15;;s14s16s26;s12;s25s28;s13s26;s19s28;s17s30;s18s30;s20;s21;s22;s23;s24;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;5.3621,.4579,0;6.6912,-.6574,0;-.8675,1.5027,0;.8675,1.5027,0;6.0083,1.2279,0;7.3374,.1126,0;2.9132,-3.8745,0;.342,-1.6478,0;.0413,-3.3535,0;;5.7069,-.4809,0;2.6124,-2.1687,0;1.2856,-3.2821,0;1.9696,-1.0554,0;3.2552,-2.9348,0;1.3268,-1.8215,0;1.6276,-2.3424,0;0,2.0104,0;6.9992,1.0592,0;-.3008,-2.4138,0;1.9284,-4.0481,0;1.0261,-3.5272,0;.3008,-3.4557,0;3.9392,-1.0554,0;2.9544,-1.2291,0;0,-1.75,0;-.342,-2.6897,0;4.582,-1.8214,0;.9848,-1.5764,0;4.24,-2.7611,0;1.6688,-2.7611,0;0,3.0104,0;7.6419,1.8252,0;-2.0242,-2.11,0;1.3298,-5.6926,0;1.3681,-4.4669,0;-1.4669,-4.0303,0;-1.3001,.2469,0;1.3001,.2469,0;4.8696,.544,0;6.8616,-1.1275,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8359,1.6972,0;7.8295,.0244,0;3.2346,-4.2575,0;.171,-1.178,0;-.2801,-3.7366,0;.4718,-3.9256,0;-.1322,-3.7057,0;3.7682,-.5856,0;4.3722,-.8054,0;2.9544,-.7291,0;-.4924,-1.6632,0;-.775,-2.4397,0;-.433,3.2604,0;7.4709,2.2951,0;-2.1952,-1.6401,0;1.6512,-6.0756,0;1.0467,-4.8499,0;-1.9593,-3.9434,0;
Duplicates	ChEBI6647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6647.sdf