CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181678_s0_t0 (97136)

Formula C₂₅H₂₆O₁₀

MW 486.47

InChIKey CKZNKYSWWCSICZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.0947

PSA 170.82

MR 118.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.5522

PM7_Total_Energy_ev -6373.47641

PM7_Electronic_Energy_ev -62051.698

PM7_Dipole_Debye 4.9403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 403.42

PM7_COSMO_Volue_cubic_ang 539.22

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -5.873

PM7_Electronigativity_ev 5.873

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 4.552815337909187

OPENEYE_Name (2~{S},3~{S},4~{a}~{R},12~{b}~{R})-2,3,4~{a},8-tetrahydroxy-12~{b}-[(2~{R},5~{R},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4(C(=O)C(C(CC4(C=C3)O)(C)O)O)OC5CCC(C(O5)C)O

Canonical_SMILES O[C@@H]1CC[C@H](O[C@H]1C)O[C@]12C(=O)[C@@H](O)[C@@](C[C@@]2(O)C=CC2=C1C(=O)c1c(C2=O)c(O)ccc1)(C)O

InChI 1/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3

InChI_3D 1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11-,14+,16+,21+,23-,24-,25-/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,14,15,7,8,16,19,4,11,18,6,20,5,12,10,9,17,13,23,21,22,32,30,27,26,31,28,34,33,29,35/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s4;s5;s7s10;s9d11;;;s14;;s13;s14;s18;s15;s8s16;s12s13s21;s16s17;s19;s23;d9;d10;d13;s19s20;s6;s17;s18;s21;s23;s20s22;s1;s2;s3;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;s34;/rC:-1.3063,4.0756,0;-1.6426,3.1245,0;-1.9573,4.8463,0;-2.6366,2.9519,0;-3.2843,3.7253,0;-2.9447,4.6659,0;-5.6049,2.4318,0;-5.9527,1.4882,0;-2.977,2.005,0;-4.2726,3.552,0;-4.6189,2.6042,0;-3.9732,1.8325,0;-3.6629,.1139,0;;-.8675,.4975,0;-5.6614,-.2293,0;-4.0166,-.8385,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.3124,.7166,0;-4.3131,.8882,0;-5.0157,-1.0102,0;1.2132,2.441,0;-6.5366,-1.8757,0;-2.3339,1.2393,0;-4.9145,4.3188,0;-2.6775,.2845,0;0,2.0104,0;-3.5908,5.4291,0;-3.0328,-1.0179,0;2.5912,.7997,0;-4.9657,1.6546,0;-4.4259,-2.6578,0;-2.5903,1.1954,0;-.8144,4.1655,0;-1.3199,2.7425,0;-1.7885,5.3169,0;-5.9253,2.8157,0;-6.4455,1.4037,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-5.9852,-.6103,0;-6.0931,.023,0;-4.0191,-1.3385,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.2893,-2.3103,0;-6.7839,-1.4411,0;-6.9712,-2.123,0;-4.0828,5.3401,0;-2.8645,-1.4887,0;2.9122,.4164,0;-4.4728,1.739,0;-3.9339,-2.7472,0;

Duplicates ChEBI181678_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181678_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181678_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181678_s0_t0.sdf

Formula	C₂₅H₂₆O₁₀
MW	486.47
InChIKey	CKZNKYSWWCSICZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.0947
PSA	170.82
MR	118.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.5522
PM7_Total_Energy_ev	-6373.47641
PM7_Electronic_Energy_ev	-62051.698
PM7_Dipole_Debye	4.9403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	403.42
PM7_COSMO_Volue_cubic_ang	539.22
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-5.873
PM7_Electronigativity_ev	5.873
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	4.552815337909187
OPENEYE_Name	(2~{S},3~{S},4~{a}~{R},12~{b}~{R})-2,3,4~{a},8-tetrahydroxy-12~{b}-[(2~{R},5~{R},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4(C(=O)C(C(CC4(C=C3)O)(C)O)O)OC5CCC(C(O5)C)O
Canonical_SMILES	O[C@@H]1CC[C@H](O[C@H]1C)O[C@]12C(=O)[C@@H](O)[C@@](C[C@@]2(O)C=CC2=C1C(=O)c1c(C2=O)c(O)ccc1)(C)O
InChI	1/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3
InChI_3D	1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11-,14+,16+,21+,23-,24-,25-/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,14,15,7,8,16,19,4,11,18,6,20,5,12,10,9,17,13,23,21,22,32,30,27,26,31,28,34,33,29,35/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s4;s5;s7s10;s9d11;;;s14;;s13;s14;s18;s15;s8s16;s12s13s21;s16s17;s19;s23;d9;d10;d13;s19s20;s6;s17;s18;s21;s23;s20s22;s1;s2;s3;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;s34;/rC:-1.3063,4.0756,0;-1.6426,3.1245,0;-1.9573,4.8463,0;-2.6366,2.9519,0;-3.2843,3.7253,0;-2.9447,4.6659,0;-5.6049,2.4318,0;-5.9527,1.4882,0;-2.977,2.005,0;-4.2726,3.552,0;-4.6189,2.6042,0;-3.9732,1.8325,0;-3.6629,.1139,0;;-.8675,.4975,0;-5.6614,-.2293,0;-4.0166,-.8385,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.3124,.7166,0;-4.3131,.8882,0;-5.0157,-1.0102,0;1.2132,2.441,0;-6.5366,-1.8757,0;-2.3339,1.2393,0;-4.9145,4.3188,0;-2.6775,.2845,0;0,2.0104,0;-3.5908,5.4291,0;-3.0328,-1.0179,0;2.5912,.7997,0;-4.9657,1.6546,0;-4.4259,-2.6578,0;-2.5903,1.1954,0;-.8144,4.1655,0;-1.3199,2.7425,0;-1.7885,5.3169,0;-5.9253,2.8157,0;-6.4455,1.4037,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-5.9852,-.6103,0;-6.0931,.023,0;-4.0191,-1.3385,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.2893,-2.3103,0;-6.7839,-1.4411,0;-6.9712,-2.123,0;-4.0828,5.3401,0;-2.8645,-1.4887,0;2.9122,.4164,0;-4.4728,1.739,0;-3.9339,-2.7472,0;
Duplicates	ChEBI181678_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181678_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181678_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181678_s0_t0.sdf