CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177751 (94012)

Formula C₃₀H₁₈O₁₂

MW 570.46

InChIKey VSWWTKVILIZDGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.57

logP 3.1866

PSA 187.62

MR 144.218

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.88133

PM7_Total_Energy_ev -7468.21536

PM7_Electronic_Energy_ev -68473.81612

PM7_Dipole_Debye 3.9997

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -2.244

PM7_COSMO_Area_square_ang 497.08

PM7_COSMO_Volue_cubic_ang 589.28

PM7_Electron_Affinity_ev 2.244

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -6.0295

PM7_Electronigativity_ev 6.0295

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 4.801858440100383

OPENEYE_Name 5-hydroxy-7-(5-hydroxy-8-methoxy-2-methyl-4,6,9-trioxo-benzo[g]chromen-7-yl)-8-methoxy-2-methyl-benzo[g]chromene-4,6,9-trione

SMILES c1c2c(c(c3c1oc(cc3=O)C)O)C(=O)C(=C(C2=O)OC)C4=C(C(=O)c5cc6c(c(c5C4=O)O)c(=O)cc(o6)C)OC

Canonical_SMILES COC1=C(C2=C(OC)C(=O)c3c(C2=O)c(O)c2c(c3)oc(cc2=O)C)C(=O)c2c(C1=O)cc1c(c2O)c(=O)cc(o1)C

InChI 1/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3

InChI_3D 1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3

AuxInfo 1/0/N:27,28,29,30,13,14,1,2,25,26,3,4,19,20,9,10,5,6,7,8,21,22,15,16,11,12,17,18,23,24,35,36,31,32,39,40,33,34,41,42,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1d7;s2d8;d5s7;d6s8;;;s3;s4;s5;s6;s7s13;s8s14;s17;s18s21;s15d21;s16d22;d13;d14;s25;s26;;;d15;d16;d17;d18;d19;d20;s9s25;s10s26;s11;s12;s23s29;s24s30;s1;s2;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s39;s40;/rC:-2.6116,-1.5073,0;4.1292,2.3788,0;-1.7416,-1.0087,0;3.2617,1.8757,0;-1.7419,-.0006,0;2.3895,2.3811,0;-3.4796,-.0028,0;3.2622,3.8838,0;-3.4783,-1.0084,0;4.1318,3.3788,0;-2.6142,.5039,0;2.39,3.3888,0;-5.2154,-.0028,0;4.132,5.386,0;-.8732,-1.5097,0;3.2601,.8732,0;-.8739,.5065,0;1.5157,1.8841,0;-4.3475,.505,0;3.2576,4.8894,0;;1.5161,.874,0;.0004,-1.0081,0;2.3883,.3685,0;-5.2154,-1.0084,0;5.0022,4.882,0;-6.0807,-1.5096,0;5.8696,5.3797,0;.8649,-2.509,0;3.2537,-1.8817,0;-.8742,-2.5097,0;4.126,.373,0;-.8756,1.5065,0;.6512,2.3867,0;-4.3475,1.505,0;2.3923,5.3905,0;-4.3475,-1.5062,0;4.9981,3.8815,0;-2.6169,1.5039,0;1.526,3.8922,0;.8659,-1.509,0;2.3878,-1.3815,0;-2.6121,-2.0073,0;4.5621,2.1286,0;-5.6491,.2459,0;4.1341,5.886,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;6.1184,4.946,0;5.6208,5.8134,0;6.3033,5.6285,0;1.3649,-2.5095,0;.3649,-2.5085,0;.8644,-3.009,0;3.5038,-1.4488,0;3.0036,-2.3147,0;3.6866,-2.1318,0;-3.0505,1.7527,0;1.528,4.3922,0;

Duplicates ChEBI177751

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177751.sdf

Formula	C₃₀H₁₈O₁₂
MW	570.46
InChIKey	VSWWTKVILIZDGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.57
logP	3.1866
PSA	187.62
MR	144.218
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.88133
PM7_Total_Energy_ev	-7468.21536
PM7_Electronic_Energy_ev	-68473.81612
PM7_Dipole_Debye	3.9997
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-2.244
PM7_COSMO_Area_square_ang	497.08
PM7_COSMO_Volue_cubic_ang	589.28
PM7_Electron_Affinity_ev	2.244
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-6.0295
PM7_Electronigativity_ev	6.0295
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	4.801858440100383
OPENEYE_Name	5-hydroxy-7-(5-hydroxy-8-methoxy-2-methyl-4,6,9-trioxo-benzo[g]chromen-7-yl)-8-methoxy-2-methyl-benzo[g]chromene-4,6,9-trione
SMILES	c1c2c(c(c3c1oc(cc3=O)C)O)C(=O)C(=C(C2=O)OC)C4=C(C(=O)c5cc6c(c(c5C4=O)O)c(=O)cc(o6)C)OC
Canonical_SMILES	COC1=C(C2=C(OC)C(=O)c3c(C2=O)c(O)c2c(c3)oc(cc2=O)C)C(=O)c2c(C1=O)cc1c(c2O)c(=O)cc(o1)C
InChI	1/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3
InChI_3D	1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3
AuxInfo	1/0/N:27,28,29,30,13,14,1,2,25,26,3,4,19,20,9,10,5,6,7,8,21,22,15,16,11,12,17,18,23,24,35,36,31,32,39,40,33,34,41,42,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1d7;s2d8;d5s7;d6s8;;;s3;s4;s5;s6;s7s13;s8s14;s17;s18s21;s15d21;s16d22;d13;d14;s25;s26;;;d15;d16;d17;d18;d19;d20;s9s25;s10s26;s11;s12;s23s29;s24s30;s1;s2;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s39;s40;/rC:-2.6116,-1.5073,0;4.1292,2.3788,0;-1.7416,-1.0087,0;3.2617,1.8757,0;-1.7419,-.0006,0;2.3895,2.3811,0;-3.4796,-.0028,0;3.2622,3.8838,0;-3.4783,-1.0084,0;4.1318,3.3788,0;-2.6142,.5039,0;2.39,3.3888,0;-5.2154,-.0028,0;4.132,5.386,0;-.8732,-1.5097,0;3.2601,.8732,0;-.8739,.5065,0;1.5157,1.8841,0;-4.3475,.505,0;3.2576,4.8894,0;;1.5161,.874,0;.0004,-1.0081,0;2.3883,.3685,0;-5.2154,-1.0084,0;5.0022,4.882,0;-6.0807,-1.5096,0;5.8696,5.3797,0;.8649,-2.509,0;3.2537,-1.8817,0;-.8742,-2.5097,0;4.126,.373,0;-.8756,1.5065,0;.6512,2.3867,0;-4.3475,1.505,0;2.3923,5.3905,0;-4.3475,-1.5062,0;4.9981,3.8815,0;-2.6169,1.5039,0;1.526,3.8922,0;.8659,-1.509,0;2.3878,-1.3815,0;-2.6121,-2.0073,0;4.5621,2.1286,0;-5.6491,.2459,0;4.1341,5.886,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;6.1184,4.946,0;5.6208,5.8134,0;6.3033,5.6285,0;1.3649,-2.5095,0;.3649,-2.5085,0;.8644,-3.009,0;3.5038,-1.4488,0;3.0036,-2.3147,0;3.6866,-2.1318,0;-3.0505,1.7527,0;1.528,4.3922,0;
Duplicates	ChEBI177751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177751.sdf