CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31048 (9086)

Formula C₃₁H₃₄O₁₀

MW 566.6

InChIKey UHODELBZXFLXFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.69

logP 2.5294

PSA 159.82

MR 144.826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.49519

PM7_Total_Energy_ev -7220.10308

PM7_Electronic_Energy_ev -70070.79568

PM7_Dipole_Debye 7.54953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -1.76

PM7_COSMO_Area_square_ang 528.83

PM7_COSMO_Volue_cubic_ang 642.15

PM7_Electron_Affinity_ev 1.76

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.624

PM7_Electronigativity_ev 5.624

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 4.092828157349897

OPENEYE_Name (3~{R})-3,8-dihydroxy-9-[(2~{R},4~{R},5~{R},6~{R})-5-hydroxy-4-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc2c(c3c1C(=O)c4c(ccc(c4O)C5CC(C(C(O5)C)O)OC6CCC(C(O6)C)O)C3=O)C(=O)CC(C2)(C)O

Canonical_SMILES O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O

InChI 1/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3

InChI_3D 1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3/t13-,14+,19-,21+,22+,23-,27+,31+/m0/s1

AuxInfo 1/0/N:29,30,31,3,1,4,2,18,19,20,16,17,25,26,10,11,5,6,22,15,21,23,27,8,7,9,24,12,13,14,28,38,34,39,37,32,33,40,35,36,41/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;s7;d6;s3d8;s4;s9d11;s6s7;s5s9;s8;s10;s15;;s18;;s11s20;s18;s20;s23;s22;s24;s19;s16s17;s25;s26;s28;d13;d14;d15;s21s26;s25s27;s12;s22;s24;s28;s23s27;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s37;s38;s39;s40;/rC:-9.2945,-2.3417,0;-5.3323,-1.6483,0;-9.6421,-3.2853,0;-4.9962,-.6971,0;-8.3086,-2.169,0;-6.3263,-1.821,0;-7.6627,-2.9407,0;-8.0025,-3.8851,0;-6.9741,-1.0477,0;-9.0017,-4.0567,0;-5.6473,.0735,0;-6.6347,-.1071,0;-6.6666,-2.7679,0;-7.9624,-1.2212,0;-7.3521,-4.6592,0;-9.3505,-5.0028,0;-7.7056,-5.6117,0;;-.8675,.4975,0;-4.4379,.5148,0;-5.3099,1.0148,0;.8675,.4975,0;-3.5748,1.0198,0;-3.5748,2.0199,0;.8675,1.5027,0;-4.4468,2.5199,0;-.8675,1.5027,0;-8.7047,-5.7835,0;1.2132,2.441,0;-5.5703,3.8616,0;-8.1146,-7.431,0;-6.0233,-3.5336,0;-8.6044,-.4545,0;-6.3668,-4.4884,0;-5.3188,2.0199,0;0,2.0104,0;-7.281,.656,0;2.5912,.7997,0;-2.9795,3.6655,0;-10.2255,-6.6493,0;-1.852,1.3271,0;-9.6149,-1.9578,0;-5.0096,-2.0302,0;-10.1349,-3.3699,0;-4.5043,-.6071,0;-9.6743,-5.3838,0;-9.7823,-4.7505,0;-7.2137,-5.7013,0;-7.7081,-6.1117,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1146,.1333,0;-4.7578,.1305,0;-5.8029,1.0983,0;1.0376,.0273,0;-3.4019,.5507,0;-3.0823,1.9335,0;1.3597,1.4149,0;-4.1258,2.9032,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.9537,3.5406,0;-5.187,4.1826,0;-5.8914,4.245,0;-7.6439,-7.2624,0;-8.5853,-7.5996,0;-7.946,-7.9017,0;-7.773,.567,0;2.9122,.4164,0;-2.4873,3.7533,0;-10.2285,-7.1493,0;

Duplicates ChEBI31048

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31048.sdf

Formula	C₃₁H₃₄O₁₀
MW	566.6
InChIKey	UHODELBZXFLXFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.69
logP	2.5294
PSA	159.82
MR	144.826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.49519
PM7_Total_Energy_ev	-7220.10308
PM7_Electronic_Energy_ev	-70070.79568
PM7_Dipole_Debye	7.54953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-1.76
PM7_COSMO_Area_square_ang	528.83
PM7_COSMO_Volue_cubic_ang	642.15
PM7_Electron_Affinity_ev	1.76
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.624
PM7_Electronigativity_ev	5.624
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	4.092828157349897
OPENEYE_Name	(3~{R})-3,8-dihydroxy-9-[(2~{R},4~{R},5~{R},6~{R})-5-hydroxy-4-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc2c(c3c1C(=O)c4c(ccc(c4O)C5CC(C(C(O5)C)O)OC6CCC(C(O6)C)O)C3=O)C(=O)CC(C2)(C)O
Canonical_SMILES	O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O
InChI	1/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3
InChI_3D	1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3/t13-,14+,19-,21+,22+,23-,27+,31+/m0/s1
AuxInfo	1/0/N:29,30,31,3,1,4,2,18,19,20,16,17,25,26,10,11,5,6,22,15,21,23,27,8,7,9,24,12,13,14,28,38,34,39,37,32,33,40,35,36,41/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;s7;d6;s3d8;s4;s9d11;s6s7;s5s9;s8;s10;s15;;s18;;s11s20;s18;s20;s23;s22;s24;s19;s16s17;s25;s26;s28;d13;d14;d15;s21s26;s25s27;s12;s22;s24;s28;s23s27;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s37;s38;s39;s40;/rC:-9.2945,-2.3417,0;-5.3323,-1.6483,0;-9.6421,-3.2853,0;-4.9962,-.6971,0;-8.3086,-2.169,0;-6.3263,-1.821,0;-7.6627,-2.9407,0;-8.0025,-3.8851,0;-6.9741,-1.0477,0;-9.0017,-4.0567,0;-5.6473,.0735,0;-6.6347,-.1071,0;-6.6666,-2.7679,0;-7.9624,-1.2212,0;-7.3521,-4.6592,0;-9.3505,-5.0028,0;-7.7056,-5.6117,0;;-.8675,.4975,0;-4.4379,.5148,0;-5.3099,1.0148,0;.8675,.4975,0;-3.5748,1.0198,0;-3.5748,2.0199,0;.8675,1.5027,0;-4.4468,2.5199,0;-.8675,1.5027,0;-8.7047,-5.7835,0;1.2132,2.441,0;-5.5703,3.8616,0;-8.1146,-7.431,0;-6.0233,-3.5336,0;-8.6044,-.4545,0;-6.3668,-4.4884,0;-5.3188,2.0199,0;0,2.0104,0;-7.281,.656,0;2.5912,.7997,0;-2.9795,3.6655,0;-10.2255,-6.6493,0;-1.852,1.3271,0;-9.6149,-1.9578,0;-5.0096,-2.0302,0;-10.1349,-3.3699,0;-4.5043,-.6071,0;-9.6743,-5.3838,0;-9.7823,-4.7505,0;-7.2137,-5.7013,0;-7.7081,-6.1117,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1146,.1333,0;-4.7578,.1305,0;-5.8029,1.0983,0;1.0376,.0273,0;-3.4019,.5507,0;-3.0823,1.9335,0;1.3597,1.4149,0;-4.1258,2.9032,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.9537,3.5406,0;-5.187,4.1826,0;-5.8914,4.245,0;-7.6439,-7.2624,0;-8.5853,-7.5996,0;-7.946,-7.9017,0;-7.773,.567,0;2.9122,.4164,0;-2.4873,3.7533,0;-10.2285,-7.1493,0;
Duplicates	ChEBI31048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31048.sdf