CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31049 (9087)

Formula C₃₁H₃₆O₁₂

MW 600.62

InChIKey KTRHQPOPFOJYBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.85

logP 0.6956

PSA 200.28

MR 147.82

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.08354

PM7_Total_Energy_ev -7836.90856

PM7_Electronic_Energy_ev -82299.35851

PM7_Dipole_Debye 1.48598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -2.188

PM7_COSMO_Area_square_ang 520.06

PM7_COSMO_Volue_cubic_ang 664.63

PM7_Electron_Affinity_ev 2.188

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -5.958

PM7_Electronigativity_ev 5.958

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 4.70792625994695

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

SMILES c1cc(c(c2c1C(=O)C3=C(C2=O)C=CC4(C3(C(=O)CC(C4)(C)O)OC5CCC(C(O5)C)O)O)O)C6CC(C(C(O6)C)O)O

Canonical_SMILES O[C@H]1CC[C@@H](O[C@H]1C)O[C@@]12[C@](O)(C=CC3=C2C(=O)c2c(C3=O)c(O)c(cc2)[C@H]2C[C@@H](O)[C@@H]([C@H](O2)C)O)C[C@@](CC1=O)(C)O

InChI 1/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3

InChI_3D 1S/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1

AuxInfo 1/0/N:29,30,31,2,1,15,16,7,8,17,14,18,23,24,5,3,11,20,21,19,13,25,4,12,22,6,10,9,28,26,27,38,39,34,40,37,33,32,42,41,35,36,43/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;s15;;;s5s17;s15;s17;s21;s20;s22;s16;s8s18;s12s13s26;s14s18;s23;s24;s28;d9;d10;d13;s19s24;s23s25;s6;s20;s21;s22;s26;s28;s25s27;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s37;s38;s39;s40;s41;s42;/rC:-1.6426,3.1245,0;-1.3063,4.0756,0;-2.6366,2.9519,0;-3.2843,3.7253,0;-1.9573,4.8463,0;-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;-4.0166,-.8385,0;;-.8675,.4975,0;-.4946,5.9933,0;-5.6614,-.2293,0;-1.3665,6.4935,0;.8675,.4975,0;.3686,6.4983,0;.3687,7.4983,0;.8675,1.5027,0;-.5032,7.9985,0;-.8675,1.5027,0;-5.3124,.7166,0;-4.3131,.8882,0;-5.0157,-1.0102,0;1.2132,2.441,0;-1.6265,9.3404,0;-4.4259,-2.6578,0;-2.3339,1.2393,0;-4.9145,4.3188,0;-2.6775,.2845,0;-1.3752,7.4986,0;0,2.0104,0;-3.5908,5.4291,0;2.5912,.7997,0;2.0915,6.8052,0;.9643,9.1438,0;-4.9657,1.6546,0;-6.5366,-1.8757,0;-2.5903,1.1954,0;-1.3199,2.7425,0;-.8144,4.1655,0;-5.9253,2.8157,0;-6.4455,1.4037,0;-3.5247,-.9282,0;-4.0191,-1.3385,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.1714,5.6118,0;-.8146,5.6091,0;-5.9852,-.6103,0;-6.0931,.023,0;-1.8595,6.5771,0;1.0376,.0273,0;.5414,6.029,0;.8612,7.4119,0;1.3597,1.4149,0;-.1821,8.3818,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.0099,9.0194,0;-1.2431,9.6613,0;-1.9474,9.7238,0;-4.8966,-2.8263,0;-3.9551,-2.4893,0;-4.2574,-3.1285,0;-4.0828,5.3401,0;2.9122,.4164,0;2.4135,6.4228,0;1.4566,9.2315,0;-4.4728,1.739,0;-6.5398,-2.3757,0;

Duplicates ChEBI31049

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31049.sdf

Formula	C₃₁H₃₆O₁₂
MW	600.62
InChIKey	KTRHQPOPFOJYBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.85
logP	0.6956
PSA	200.28
MR	147.82
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.08354
PM7_Total_Energy_ev	-7836.90856
PM7_Electronic_Energy_ev	-82299.35851
PM7_Dipole_Debye	1.48598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-2.188
PM7_COSMO_Area_square_ang	520.06
PM7_COSMO_Volue_cubic_ang	664.63
PM7_Electron_Affinity_ev	2.188
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-5.958
PM7_Electronigativity_ev	5.958
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	4.70792625994695
OPENEYE_Name	(3~{R},4~{a}~{R},12~{b}~{S})-9-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,4~{a},8-trihydroxy-12~{b}-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc(c(c2c1C(=O)C3=C(C2=O)C=CC4(C3(C(=O)CC(C4)(C)O)OC5CCC(C(O5)C)O)O)O)C6CC(C(C(O6)C)O)O
Canonical_SMILES	O[C@H]1CC[C@@H](O[C@H]1C)O[C@@]12[C@](O)(C=CC3=C2C(=O)c2c(C3=O)c(O)c(cc2)[C@H]2C[C@@H](O)[C@@H]([C@H](O2)C)O)C[C@@](CC1=O)(C)O
InChI	1/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3
InChI_3D	1S/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1
AuxInfo	1/0/N:29,30,31,2,1,15,16,7,8,17,14,18,23,24,5,3,11,20,21,19,13,25,4,12,22,6,10,9,28,26,27,38,39,34,40,37,33,32,42,41,35,36,43/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;s15;;;s5s17;s15;s17;s21;s20;s22;s16;s8s18;s12s13s26;s14s18;s23;s24;s28;d9;d10;d13;s19s24;s23s25;s6;s20;s21;s22;s26;s28;s25s27;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s37;s38;s39;s40;s41;s42;/rC:-1.6426,3.1245,0;-1.3063,4.0756,0;-2.6366,2.9519,0;-3.2843,3.7253,0;-1.9573,4.8463,0;-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;-4.0166,-.8385,0;;-.8675,.4975,0;-.4946,5.9933,0;-5.6614,-.2293,0;-1.3665,6.4935,0;.8675,.4975,0;.3686,6.4983,0;.3687,7.4983,0;.8675,1.5027,0;-.5032,7.9985,0;-.8675,1.5027,0;-5.3124,.7166,0;-4.3131,.8882,0;-5.0157,-1.0102,0;1.2132,2.441,0;-1.6265,9.3404,0;-4.4259,-2.6578,0;-2.3339,1.2393,0;-4.9145,4.3188,0;-2.6775,.2845,0;-1.3752,7.4986,0;0,2.0104,0;-3.5908,5.4291,0;2.5912,.7997,0;2.0915,6.8052,0;.9643,9.1438,0;-4.9657,1.6546,0;-6.5366,-1.8757,0;-2.5903,1.1954,0;-1.3199,2.7425,0;-.8144,4.1655,0;-5.9253,2.8157,0;-6.4455,1.4037,0;-3.5247,-.9282,0;-4.0191,-1.3385,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.1714,5.6118,0;-.8146,5.6091,0;-5.9852,-.6103,0;-6.0931,.023,0;-1.8595,6.5771,0;1.0376,.0273,0;.5414,6.029,0;.8612,7.4119,0;1.3597,1.4149,0;-.1821,8.3818,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.0099,9.0194,0;-1.2431,9.6613,0;-1.9474,9.7238,0;-4.8966,-2.8263,0;-3.9551,-2.4893,0;-4.2574,-3.1285,0;-4.0828,5.3401,0;2.9122,.4164,0;2.4135,6.4228,0;1.4566,9.2315,0;-4.4728,1.739,0;-6.5398,-2.3757,0;
Duplicates	ChEBI31049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31049.sdf