CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31055 (9095)

Formula C₃₇H₄₄O₁₄

MW 712.75

InChIKey LQZSLYLITYAWSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.93

logP 2.116

PSA 218.74

MR 176.909

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.01073

PM7_Total_Energy_ev -9273.34499

PM7_Electronic_Energy_ev -96864.67102

PM7_Dipole_Debye 6.56321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 660.63

PM7_COSMO_Volue_cubic_ang 805.92

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.628

PM7_Electronigativity_ev 5.628

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 4.0986521739130435

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

SMILES c1cc(c(c2c1C(=O)c3c(cc(c4c3C(=O)CC(C4)(C)O)O)C2=O)O)C5CC(C(C(O5)C)O)OC6CCC(C(O6)C)OC7CC(C(C(O7)C)O)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[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2c(c1)O)(C)O

InChI 1/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3

InChI_3D 1S/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3/t14-,15+,16+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1

AuxInfo 1/0/N:34,36,35,37,2,1,18,19,3,21,20,16,17,28,30,29,9,4,5,10,11,25,15,23,22,24,31,32,7,6,8,27,26,12,13,14,33,44,46,40,48,47,45,38,39,49,41,42,43,50,51/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s5;d6;d4;s2;s7;s3d10;s8d9;s4s6;s5s8;s7;s10;s15;;s18;;;s9s20;s18;s20;s21;s24;s25;s23;s26;s27;s19;s21;s16s17;s28;s29;s30;s33;d13;d14;d15;s22s29;s28s31;s30s32;s11;s12;s25;s26;s27;s33;s23s32;s24s31;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s44;s45;s46;s47;s48;s49;/rC:-7.2374,-1.7622,0;-6.8927,-.814,0;-4.6178,-4.8147,0;-6.5795,-2.527,0;-5.2696,-4.055,0;-6.2586,-4.2406,0;-6.5961,-5.1859,0;-5.5879,-2.3413,0;-5.9004,-.6326,0;-5.9335,-5.9532,0;-4.9488,-5.7643,0;-5.2525,-1.3992,0;-6.9182,-3.4745,0;-4.9348,-3.1031,0;-7.5902,-5.3706,0;-6.265,-6.9055,0;-7.9222,-6.3308,0;;-.8675,.4975,0;-4.4379,.5148,0;3.5732,-.0328,0;-5.3099,1.0148,0;.8675,.4975,0;-3.5748,1.0198,0;4.4393,-.5328,0;-3.5748,2.0199,0;5.3082,-.0379,0;.8675,1.5027,0;-4.4468,2.5199,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;-7.2598,-7.0981,0;1.2132,2.441,0;-5.5703,3.8616,0;5.6596,1.9046,0;-8.7621,-7.9957,0;-7.9013,-3.6572,0;-3.952,-2.9188,0;-8.2426,-4.6127,0;-5.3188,2.0199,0;0,2.0104,0;4.4452,1.4776,0;-4.2951,-6.521,0;-4.2686,-1.2204,0;5.5589,-1.8778,0;-2.9795,3.6655,0;7.0328,.2593,0;-6.6352,-8.7329,0;2.5912,.7997,0;-1.852,1.3271,0;-7.7292,-1.8521,0;-7.2154,-.4321,0;-4.1265,-4.7218,0;-6.257,-7.4054,0;-5.7713,-6.9849,0;-8.359,-6.0875,0;-8.2379,-6.7185,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1146,.1333,0;-4.7578,.1305,0;3.4018,-.5025,0;3.081,.055,0;-5.8029,1.0983,0;1.0376,.0273,0;-3.4019,.5507,0;4.1171,-.9152,0;-3.0823,1.9335,0;5.4769,-.5085,0;1.3597,1.4149,0;-4.1258,2.9032,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;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;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;-9.0185,-7.5664,0;-8.5056,-8.4249,0;-9.1913,-8.2521,0;-4.4593,-6.9933,0;-3.9452,-1.6017,0;5.3861,-2.347,0;-2.4873,3.7533,0;7.3527,-.125,0;-6.9505,-9.121,0;

Duplicates ChEBI31055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31055.sdf

Formula	C₃₇H₄₄O₁₄
MW	712.75
InChIKey	LQZSLYLITYAWSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.93
logP	2.116
PSA	218.74
MR	176.909
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.01073
PM7_Total_Energy_ev	-9273.34499
PM7_Electronic_Energy_ev	-96864.67102
PM7_Dipole_Debye	6.56321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	660.63
PM7_COSMO_Volue_cubic_ang	805.92
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.628
PM7_Electronigativity_ev	5.628
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	4.0986521739130435
OPENEYE_Name	(3~{R})-9-[(2~{R},4~{R},5~{R},6~{R})-4-[(2~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,5,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc(c(c2c1C(=O)c3c(cc(c4c3C(=O)CC(C4)(C)O)O)C2=O)O)C5CC(C(C(O5)C)O)OC6CCC(C(O6)C)OC7CC(C(C(O7)C)O)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[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2c(c1)O)(C)O
InChI	1/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3
InChI_3D	1S/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3/t14-,15+,16+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1
AuxInfo	1/0/N:34,36,35,37,2,1,18,19,3,21,20,16,17,28,30,29,9,4,5,10,11,25,15,23,22,24,31,32,7,6,8,27,26,12,13,14,33,44,46,40,48,47,45,38,39,49,41,42,43,50,51/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s5;d6;d4;s2;s7;s3d10;s8d9;s4s6;s5s8;s7;s10;s15;;s18;;;s9s20;s18;s20;s21;s24;s25;s23;s26;s27;s19;s21;s16s17;s28;s29;s30;s33;d13;d14;d15;s22s29;s28s31;s30s32;s11;s12;s25;s26;s27;s33;s23s32;s24s31;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s44;s45;s46;s47;s48;s49;/rC:-7.2374,-1.7622,0;-6.8927,-.814,0;-4.6178,-4.8147,0;-6.5795,-2.527,0;-5.2696,-4.055,0;-6.2586,-4.2406,0;-6.5961,-5.1859,0;-5.5879,-2.3413,0;-5.9004,-.6326,0;-5.9335,-5.9532,0;-4.9488,-5.7643,0;-5.2525,-1.3992,0;-6.9182,-3.4745,0;-4.9348,-3.1031,0;-7.5902,-5.3706,0;-6.265,-6.9055,0;-7.9222,-6.3308,0;;-.8675,.4975,0;-4.4379,.5148,0;3.5732,-.0328,0;-5.3099,1.0148,0;.8675,.4975,0;-3.5748,1.0198,0;4.4393,-.5328,0;-3.5748,2.0199,0;5.3082,-.0379,0;.8675,1.5027,0;-4.4468,2.5199,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;-7.2598,-7.0981,0;1.2132,2.441,0;-5.5703,3.8616,0;5.6596,1.9046,0;-8.7621,-7.9957,0;-7.9013,-3.6572,0;-3.952,-2.9188,0;-8.2426,-4.6127,0;-5.3188,2.0199,0;0,2.0104,0;4.4452,1.4776,0;-4.2951,-6.521,0;-4.2686,-1.2204,0;5.5589,-1.8778,0;-2.9795,3.6655,0;7.0328,.2593,0;-6.6352,-8.7329,0;2.5912,.7997,0;-1.852,1.3271,0;-7.7292,-1.8521,0;-7.2154,-.4321,0;-4.1265,-4.7218,0;-6.257,-7.4054,0;-5.7713,-6.9849,0;-8.359,-6.0875,0;-8.2379,-6.7185,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1146,.1333,0;-4.7578,.1305,0;3.4018,-.5025,0;3.081,.055,0;-5.8029,1.0983,0;1.0376,.0273,0;-3.4019,.5507,0;4.1171,-.9152,0;-3.0823,1.9335,0;5.4769,-.5085,0;1.3597,1.4149,0;-4.1258,2.9032,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;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;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;-9.0185,-7.5664,0;-8.5056,-8.4249,0;-9.1913,-8.2521,0;-4.4593,-6.9933,0;-3.9452,-1.6017,0;5.3861,-2.347,0;-2.4873,3.7533,0;7.3527,-.125,0;-6.9505,-9.121,0;
Duplicates	ChEBI31055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31055.sdf