CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32282 (10202)

Formula C₃₇H₄₆O₁₄

MW 714.76

InChIKey NXMILGRUJOPZOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 103

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.41

logP 1.6058

PSA 218.74

MR 176.718

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -556.01683

PM7_Total_Energy_ev -9299.6003

PM7_Electronic_Energy_ev -105706.37332

PM7_Dipole_Debye 2.74208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -2.153

PM7_COSMO_Area_square_ang 624.13

PM7_COSMO_Volue_cubic_ang 812.65

PM7_Electron_Affinity_ev 2.153

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -5.91

PM7_Electronigativity_ev 5.91

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 4.648402981101943

OPENEYE_Name (3~{R},4~{a}~{R},12~{b}~{S})-3,4~{a},8-trihydroxy-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]-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)OC7CCC(C(O7)C)O

Canonical_SMILES C[C@H]1O[C@H](C[C@H]([C@@H]1O)O[C@H]1CC[C@@H]([C@@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O

InChI 1/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3

InChI_3D 1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1

AuxInfo 1/0/N:34,35,36,37,2,1,15,16,17,18,7,8,19,14,20,26,27,28,5,3,11,22,23,21,24,13,29,30,4,12,25,6,10,9,33,31,32,45,46,40,47,44,39,38,49,48,41,42,43,50,51/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;;s15;s16;;;s5s19;s15;s16;s19;s24;s22;s23;s25;s17;s18;s8s20;s12s13s31;s14s20;s26;s27;s28;s33;d9;d10;d13;s21s28;s26s29;s27s30;s6;s22;s23;s25;s31;s33;s24s29;s30s32;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;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;-6.5795,-2.527,0;-5.5879,-2.3413,0;-5.9004,-.6326,0;-5.2525,-1.3992,0;-4.6178,-4.8147,0;-4.9488,-5.7643,0;-6.9182,-3.4745,0;-4.9348,-3.1031,0;-5.2696,-4.055,0;-6.2586,-4.2406,0;-7.5902,-5.3706,0;-7.9222,-6.3308,0;;-10.491,-3.1312,0;-.8675,.4975,0;-9.505,-3.2982,0;-4.4379,.5148,0;-6.265,-6.9055,0;-5.3099,1.0148,0;.8675,.4975,0;-10.8448,-2.1958,0;-3.5748,1.0198,0;-3.5748,2.0199,0;.8675,1.5027,0;-10.2061,-1.4196,0;-4.4468,2.5199,0;-.8675,1.5027,0;-8.8663,-2.522,0;-5.9335,-5.9532,0;-6.5961,-5.1859,0;-7.2598,-7.0981,0;1.2132,2.441,0;-9.6299,.2328,0;-5.5703,3.8616,0;-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;-9.2136,-1.5788,0;-4.2686,-1.2204,0;2.5912,.7997,0;-11.9838,-.8673,0;-2.9795,3.6655,0;-5.6052,-5.0086,0;-6.6352,-8.7329,0;-2.5903,1.1954,0;-7.7312,-3.8539,0;-7.7292,-1.8521,0;-7.2154,-.4321,0;-4.1265,-4.7218,0;-4.6219,-6.1427,0;-8.359,-6.0875,0;-8.2379,-6.7185,0;.321,-.3833,0;-.321,-.3833,0;-10.9825,-3.2232,0;-10.4867,-3.6312,0;-1.0376,.0273,0;-1.36,.5838,0;-9.6724,-3.7694,0;-9.0699,-3.5445,0;-4.1146,.1333,0;-4.7578,.1305,0;-6.2571,-7.4054,0;-5.7713,-6.9849,0;-5.8029,1.0983,0;1.0376,.0273,0;-11.2749,-2.4508,0;-3.4019,.5507,0;-3.0823,1.9335,0;1.3597,1.4149,0;-10.642,-1.1747,0;-4.1258,2.9032,0;-1.0404,1.9719,0;-8.4347,-2.2696,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-9.1578,.0682,0;-10.102,.3974,0;-9.4653,.7049,0;-5.9537,3.5406,0;-5.187,4.1826,0;-5.8914,4.245,0;-8.5056,-8.4249,0;-9.0185,-7.5664,0;-9.1913,-8.2521,0;-3.9452,-1.6017,0;2.9122,.4164,0;-12.4752,-.9593,0;-2.4873,3.7533,0;-5.9321,-4.6303,0;-6.9505,-9.121,0;

Duplicates ChEBI32282

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32282.sdf

Formula	C₃₇H₄₆O₁₄
MW	714.76
InChIKey	NXMILGRUJOPZOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	103
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.41
logP	1.6058
PSA	218.74
MR	176.718
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-556.01683
PM7_Total_Energy_ev	-9299.6003
PM7_Electronic_Energy_ev	-105706.37332
PM7_Dipole_Debye	2.74208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-2.153
PM7_COSMO_Area_square_ang	624.13
PM7_COSMO_Volue_cubic_ang	812.65
PM7_Electron_Affinity_ev	2.153
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-5.91
PM7_Electronigativity_ev	5.91
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	4.648402981101943
OPENEYE_Name	(3~{R},4~{a}~{R},12~{b}~{S})-3,4~{a},8-trihydroxy-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]-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)OC7CCC(C(O7)C)O
Canonical_SMILES	C[C@H]1O[C@H](C[C@H]([C@@H]1O)O[C@H]1CC[C@@H]([C@@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O
InChI	1/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3
InChI_3D	1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1
AuxInfo	1/0/N:34,35,36,37,2,1,15,16,17,18,7,8,19,14,20,26,27,28,5,3,11,22,23,21,24,13,29,30,4,12,25,6,10,9,33,31,32,45,46,40,47,44,39,38,49,48,41,42,43,50,51/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;;s15;s16;;;s5s19;s15;s16;s19;s24;s22;s23;s25;s17;s18;s8s20;s12s13s31;s14s20;s26;s27;s28;s33;d9;d10;d13;s21s28;s26s29;s27s30;s6;s22;s23;s25;s31;s33;s24s29;s30s32;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;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;-6.5795,-2.527,0;-5.5879,-2.3413,0;-5.9004,-.6326,0;-5.2525,-1.3992,0;-4.6178,-4.8147,0;-4.9488,-5.7643,0;-6.9182,-3.4745,0;-4.9348,-3.1031,0;-5.2696,-4.055,0;-6.2586,-4.2406,0;-7.5902,-5.3706,0;-7.9222,-6.3308,0;;-10.491,-3.1312,0;-.8675,.4975,0;-9.505,-3.2982,0;-4.4379,.5148,0;-6.265,-6.9055,0;-5.3099,1.0148,0;.8675,.4975,0;-10.8448,-2.1958,0;-3.5748,1.0198,0;-3.5748,2.0199,0;.8675,1.5027,0;-10.2061,-1.4196,0;-4.4468,2.5199,0;-.8675,1.5027,0;-8.8663,-2.522,0;-5.9335,-5.9532,0;-6.5961,-5.1859,0;-7.2598,-7.0981,0;1.2132,2.441,0;-9.6299,.2328,0;-5.5703,3.8616,0;-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;-9.2136,-1.5788,0;-4.2686,-1.2204,0;2.5912,.7997,0;-11.9838,-.8673,0;-2.9795,3.6655,0;-5.6052,-5.0086,0;-6.6352,-8.7329,0;-2.5903,1.1954,0;-7.7312,-3.8539,0;-7.7292,-1.8521,0;-7.2154,-.4321,0;-4.1265,-4.7218,0;-4.6219,-6.1427,0;-8.359,-6.0875,0;-8.2379,-6.7185,0;.321,-.3833,0;-.321,-.3833,0;-10.9825,-3.2232,0;-10.4867,-3.6312,0;-1.0376,.0273,0;-1.36,.5838,0;-9.6724,-3.7694,0;-9.0699,-3.5445,0;-4.1146,.1333,0;-4.7578,.1305,0;-6.2571,-7.4054,0;-5.7713,-6.9849,0;-5.8029,1.0983,0;1.0376,.0273,0;-11.2749,-2.4508,0;-3.4019,.5507,0;-3.0823,1.9335,0;1.3597,1.4149,0;-10.642,-1.1747,0;-4.1258,2.9032,0;-1.0404,1.9719,0;-8.4347,-2.2696,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-9.1578,.0682,0;-10.102,.3974,0;-9.4653,.7049,0;-5.9537,3.5406,0;-5.187,4.1826,0;-5.8914,4.245,0;-8.5056,-8.4249,0;-9.0185,-7.5664,0;-9.1913,-8.2521,0;-3.9452,-1.6017,0;2.9122,.4164,0;-12.4752,-.9593,0;-2.4873,3.7533,0;-5.9321,-4.6303,0;-6.9505,-9.121,0;
Duplicates	ChEBI32282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32282.sdf