CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8605_t0 (3859)

Formula C₃₀H₁₆O₉

MW 520.45

InChIKey YXBUQQDFTYOHQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 39

Number_Rings 8

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -0.34

logP 4.5757

PSA 175.75

MR 144.069

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.15368

PM7_Total_Energy_ev -6558.86382

PM7_Electronic_Energy_ev -61705.30511

PM7_Dipole_Debye 1.36333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -2.573

PM7_COSMO_Area_square_ang 416.28

PM7_COSMO_Volue_cubic_ang 514.39

PM7_Electron_Affinity_ev 2.573

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 6.042

PM7_Global_Hardness_ev 3.021

PM7_Global_Softness_ev 0.3310162197947699

PM7_Chemical_Potential_ev -5.594

PM7_Electronigativity_ev 5.594

PM7_Back_Donation_Energy_ev -0.75525

PM7_Electrophilicity_ev 5.179218139688845

OPENEYE_Name 5,7,11,18,22,24-hexahydroxy-13-(hydroxymethyl)-16-methyl-octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-tridecaene-9,20-dione

SMILES c1c(c2c3c4c5c6c2c(cc(c6c(=O)c7c5c(c8c4c(c(cc8O)O)c(=O)c3c1O)c(cc7O)O)O)CO)C

Canonical_SMILES OCc1cc(O)c2c3c1c1c(C)cc(c4c1c1c3c3c(C2=O)c(O)cc(c3c2c1c(C4=O)c(O)cc2O)O)O

InChI 1/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3

InChI_3D 1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3

AuxInfo 1/0/N:29,1,2,3,4,30,19,20,21,22,23,24,25,26,11,12,13,14,15,16,17,18,7,8,9,10,5,6,27,28,39,33,34,35,36,37,38,31,32/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d5;s5;s6;s5;s6;d7;d8s11;d9;d10s13;s7;s8;s9;s10;d1s11;d2s12;s1d15;s2d16;d3s13;d4s14;s3d17;s4d18;s15s17;s16s18;s19;s20;d27;d28;s21;s22;s23;s24;s25;s26;s30;s1;s2;s3;s4;s29;s29;s29;s30;s30;s33;s34;s35;s36;s37;s38;s39;/rC:;.0198,-4.0519,0;5.274,.0275,0;5.246,-4.0213,0;2.6389,-1.5105,0;2.6298,-2.5343,0;1.7577,-1.0133,0;1.7662,-3.0389,0;3.509,-.9977,0;3.5009,-3.0288,0;.8818,-1.5251,0;.8898,-2.5343,0;4.3889,-1.5032,0;4.3624,-2.521,0;1.7568,.0044,0;1.768,-4.0444,0;3.5125,.0129,0;3.5067,-4.0342,0;-.0014,-1.0185,0;.0175,-3.041,0;.8763,.508,0;.902,-4.554,0;5.2834,-.9974,0;5.2352,-3.0121,0;4.3881,.5274,0;4.3789,-4.5298,0;2.6313,.5142,0;2.6384,-4.5434,0;-.8671,-1.5191,0;-.8498,-2.5431,0;2.626,1.5142,0;2.6433,-5.5434,0;.8734,1.508,0;.9092,-5.554,0;6.1495,-1.4973,0;6.0957,-2.5027,0;4.3794,1.5274,0;4.3857,-5.5298,0;-1.717,-2.0453,0;-.4331,.2499,0;-.4122,-4.3037,0;5.7046,.2816,0;5.6812,-4.2675,0;-.6168,-1.952,0;-1.1174,-1.0863,0;-1.2999,-1.7694,0;-1.0987,-2.9768,0;-.6008,-2.1095,0;.4397,1.7567,0;1.344,-5.8008,0;6.5825,-1.2473,0;6.5314,-2.748,0;3.9442,1.7736,0;4.8204,-5.7768,0;-2.1494,-2.2963,0;

Duplicates ChEBI8605_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8605_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8605_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8605_t0.sdf

Formula	C₃₀H₁₆O₉
MW	520.45
InChIKey	YXBUQQDFTYOHQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	39
Number_Rings	8
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-0.34
logP	4.5757
PSA	175.75
MR	144.069
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.15368
PM7_Total_Energy_ev	-6558.86382
PM7_Electronic_Energy_ev	-61705.30511
PM7_Dipole_Debye	1.36333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-2.573
PM7_COSMO_Area_square_ang	416.28
PM7_COSMO_Volue_cubic_ang	514.39
PM7_Electron_Affinity_ev	2.573
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	6.042
PM7_Global_Hardness_ev	3.021
PM7_Global_Softness_ev	0.3310162197947699
PM7_Chemical_Potential_ev	-5.594
PM7_Electronigativity_ev	5.594
PM7_Back_Donation_Energy_ev	-0.75525
PM7_Electrophilicity_ev	5.179218139688845
OPENEYE_Name	5,7,11,18,22,24-hexahydroxy-13-(hydroxymethyl)-16-methyl-octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-tridecaene-9,20-dione
SMILES	c1c(c2c3c4c5c6c2c(cc(c6c(=O)c7c5c(c8c4c(c(cc8O)O)c(=O)c3c1O)c(cc7O)O)O)CO)C
Canonical_SMILES	OCc1cc(O)c2c3c1c1c(C)cc(c4c1c1c3c3c(C2=O)c(O)cc(c3c2c1c(C4=O)c(O)cc2O)O)O
InChI	1/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3
InChI_3D	1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3
AuxInfo	1/0/N:29,1,2,3,4,30,19,20,21,22,23,24,25,26,11,12,13,14,15,16,17,18,7,8,9,10,5,6,27,28,39,33,34,35,36,37,38,31,32/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d5;s5;s6;s5;s6;d7;d8s11;d9;d10s13;s7;s8;s9;s10;d1s11;d2s12;s1d15;s2d16;d3s13;d4s14;s3d17;s4d18;s15s17;s16s18;s19;s20;d27;d28;s21;s22;s23;s24;s25;s26;s30;s1;s2;s3;s4;s29;s29;s29;s30;s30;s33;s34;s35;s36;s37;s38;s39;/rC:;.0198,-4.0519,0;5.274,.0275,0;5.246,-4.0213,0;2.6389,-1.5105,0;2.6298,-2.5343,0;1.7577,-1.0133,0;1.7662,-3.0389,0;3.509,-.9977,0;3.5009,-3.0288,0;.8818,-1.5251,0;.8898,-2.5343,0;4.3889,-1.5032,0;4.3624,-2.521,0;1.7568,.0044,0;1.768,-4.0444,0;3.5125,.0129,0;3.5067,-4.0342,0;-.0014,-1.0185,0;.0175,-3.041,0;.8763,.508,0;.902,-4.554,0;5.2834,-.9974,0;5.2352,-3.0121,0;4.3881,.5274,0;4.3789,-4.5298,0;2.6313,.5142,0;2.6384,-4.5434,0;-.8671,-1.5191,0;-.8498,-2.5431,0;2.626,1.5142,0;2.6433,-5.5434,0;.8734,1.508,0;.9092,-5.554,0;6.1495,-1.4973,0;6.0957,-2.5027,0;4.3794,1.5274,0;4.3857,-5.5298,0;-1.717,-2.0453,0;-.4331,.2499,0;-.4122,-4.3037,0;5.7046,.2816,0;5.6812,-4.2675,0;-.6168,-1.952,0;-1.1174,-1.0863,0;-1.2999,-1.7694,0;-1.0987,-2.9768,0;-.6008,-2.1095,0;.4397,1.7567,0;1.344,-5.8008,0;6.5825,-1.2473,0;6.5314,-2.748,0;3.9442,1.7736,0;4.8204,-5.7768,0;-2.1494,-2.2963,0;
Duplicates	ChEBI8605_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8605_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8605_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8605_t0.sdf