CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184879_s0 (99569)

Formula C₃₅H₂₆O₁₄

MW 670.58

InChIKey RTWSMOOOURBUSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.19

logP 1.867

PSA 248.58

MR 166.715

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.06353

PM7_Total_Energy_ev -8783.92254

PM7_Electronic_Energy_ev -95372.73729

PM7_Dipole_Debye 2.16807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -1.884

PM7_COSMO_Area_square_ang 542.8

PM7_COSMO_Volue_cubic_ang 693.1

PM7_Electron_Affinity_ev 1.884

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.6275

PM7_Electronigativity_ev 5.6275

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 4.229832543074663

OPENEYE_Name 1-[4,5-dihydroxy-7-methyl-9,10-dioxo-2-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1-anthryl]-2,4,5-trihydroxy-7-methyl-anthracene-9,10-dione

SMILES c1c2c(c(cc1C)O)C(=O)c3c(c(c(cc3O)O)c4c5c(c(cc4OC6C(C(C(CO6)O)O)O)O)C(=O)c7c(cc(cc7O)C)C5=O)C2=O

Canonical_SMILES Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H26O14/c1-10-3-12-21(14(36)5-10)32(45)24-17(39)7-16(38)23(27(24)29(12)42)26-20(49-35-34(47)31(44)19(41)9-48-35)8-18(40)25-28(26)30(43)13-4-11(2)6-15(37)22(13)33(25)46/h3-8,19,31,34-41,44,47H,9H2,1-2H3

InChI_3D 1S/C35H26O14/c1-10-3-12-21(14(36)5-10)32(45)24-17(39)7-16(38)23(27(24)29(12)42)26-20(49-35-34(47)31(44)19(41)9-48-35)8-18(40)25-28(26)30(43)13-4-11(2)6-15(37)22(13)33(25)46/h3-8,19,31,34-41,44,47H,9H2,1-2H3/t19-,31-,34+,35-/m1/s1

AuxInfo 1/0/N:34,35,1,2,3,4,5,6,29,17,18,9,10,19,20,21,23,24,30,22,13,14,7,15,16,8,11,12,25,26,31,27,28,32,33,41,42,43,44,45,46,36,37,47,38,39,48,40,49/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;d1;d2;d7;d8;s9;s10;s11;s12;s1d3;s2d4;s3d13;s4d14;d5s7;d6s8;s5d15;s6d16;s9s11;s10s12;s13s15;s14s16;;s29;s30;s31;s32;s17;s18;d25;d26;d27;d28;s29s33;s19;s20;s21;s23;s24;s30;s31;s32;s22s33;s1;s2;s3;s4;s5;s6;s29;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s41;s42;s43;s44;s45;s46;s47;s48;/rC:4.1083,7.1191,0;5.219,5.7784,0;3.8142,8.8387,0;6.8539,5.1695,0;-.208,5.518,0;2.8428,1.8354,0;1.4305,4.9066,0;2.5469,3.559,0;3.1157,6.9582,0;4.8762,4.8331,0;1.7771,5.8503,0;3.5386,3.7239,0;2.4746,7.7329,0;5.5181,4.059,0;1.1351,6.6275,0;4.1828,2.9485,0;4.4544,8.0632,0;6.211,5.9427,0;2.828,8.6701,0;6.5047,4.2318,0;.4341,4.7409,0;2.1987,2.6108,0;.1464,6.461,0;3.8353,2.0081,0;2.7709,6.0165,0;3.8868,4.6695,0;1.4886,7.5659,0;5.1705,3.1213,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.4401,8.2318,0;6.56,6.8799,0;3.4096,5.247,0;3.2496,5.4402,0;.8527,8.3376,0;5.8105,2.3529,0;0,2.0104,0;2.1916,9.4415,0;7.1442,3.4631,0;.084,3.8042,0;-.4894,7.2329,0;4.4754,1.2398,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.4266,6.7335,0;4.8993,6.1629,0;3.9883,9.3074,0;7.3468,5.2533,0;-.7011,5.4357,0;2.6702,1.3661,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5243,7.739,0;5.3558,8.7247,0;5.9329,8.3161,0;7.0286,6.7053,0;6.0915,7.0544,0;6.7345,7.3484,0;1.6985,9.3588,0;6.9712,2.994,0;-.4092,3.7216,0;-.9826,7.1505,0;4.3027,.7706,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184879_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184879_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184879_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184879_s0.sdf

Formula	C₃₅H₂₆O₁₄
MW	670.58
InChIKey	RTWSMOOOURBUSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.19
logP	1.867
PSA	248.58
MR	166.715
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.06353
PM7_Total_Energy_ev	-8783.92254
PM7_Electronic_Energy_ev	-95372.73729
PM7_Dipole_Debye	2.16807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-1.884
PM7_COSMO_Area_square_ang	542.8
PM7_COSMO_Volue_cubic_ang	693.1
PM7_Electron_Affinity_ev	1.884
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.6275
PM7_Electronigativity_ev	5.6275
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	4.229832543074663
OPENEYE_Name	1-[4,5-dihydroxy-7-methyl-9,10-dioxo-2-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1-anthryl]-2,4,5-trihydroxy-7-methyl-anthracene-9,10-dione
SMILES	c1c2c(c(cc1C)O)C(=O)c3c(c(c(cc3O)O)c4c5c(c(cc4OC6C(C(C(CO6)O)O)O)O)C(=O)c7c(cc(cc7O)C)C5=O)C2=O
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H26O14/c1-10-3-12-21(14(36)5-10)32(45)24-17(39)7-16(38)23(27(24)29(12)42)26-20(49-35-34(47)31(44)19(41)9-48-35)8-18(40)25-28(26)30(43)13-4-11(2)6-15(37)22(13)33(25)46/h3-8,19,31,34-41,44,47H,9H2,1-2H3
InChI_3D	1S/C35H26O14/c1-10-3-12-21(14(36)5-10)32(45)24-17(39)7-16(38)23(27(24)29(12)42)26-20(49-35-34(47)31(44)19(41)9-48-35)8-18(40)25-28(26)30(43)13-4-11(2)6-15(37)22(13)33(25)46/h3-8,19,31,34-41,44,47H,9H2,1-2H3/t19-,31-,34+,35-/m1/s1
AuxInfo	1/0/N:34,35,1,2,3,4,5,6,29,17,18,9,10,19,20,21,23,24,30,22,13,14,7,15,16,8,11,12,25,26,31,27,28,32,33,41,42,43,44,45,46,36,37,47,38,39,48,40,49/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;d1;d2;d7;d8;s9;s10;s11;s12;s1d3;s2d4;s3d13;s4d14;d5s7;d6s8;s5d15;s6d16;s9s11;s10s12;s13s15;s14s16;;s29;s30;s31;s32;s17;s18;d25;d26;d27;d28;s29s33;s19;s20;s21;s23;s24;s30;s31;s32;s22s33;s1;s2;s3;s4;s5;s6;s29;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s41;s42;s43;s44;s45;s46;s47;s48;/rC:4.1083,7.1191,0;5.219,5.7784,0;3.8142,8.8387,0;6.8539,5.1695,0;-.208,5.518,0;2.8428,1.8354,0;1.4305,4.9066,0;2.5469,3.559,0;3.1157,6.9582,0;4.8762,4.8331,0;1.7771,5.8503,0;3.5386,3.7239,0;2.4746,7.7329,0;5.5181,4.059,0;1.1351,6.6275,0;4.1828,2.9485,0;4.4544,8.0632,0;6.211,5.9427,0;2.828,8.6701,0;6.5047,4.2318,0;.4341,4.7409,0;2.1987,2.6108,0;.1464,6.461,0;3.8353,2.0081,0;2.7709,6.0165,0;3.8868,4.6695,0;1.4886,7.5659,0;5.1705,3.1213,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.4401,8.2318,0;6.56,6.8799,0;3.4096,5.247,0;3.2496,5.4402,0;.8527,8.3376,0;5.8105,2.3529,0;0,2.0104,0;2.1916,9.4415,0;7.1442,3.4631,0;.084,3.8042,0;-.4894,7.2329,0;4.4754,1.2398,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.4266,6.7335,0;4.8993,6.1629,0;3.9883,9.3074,0;7.3468,5.2533,0;-.7011,5.4357,0;2.6702,1.3661,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5243,7.739,0;5.3558,8.7247,0;5.9329,8.3161,0;7.0286,6.7053,0;6.0915,7.0544,0;6.7345,7.3484,0;1.6985,9.3588,0;6.9712,2.994,0;-.4092,3.7216,0;-.9826,7.1505,0;4.3027,.7706,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184879_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184879_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184879_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184879_s0.sdf