CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32047 (9998)

Formula C₃₃H₃₈O₁₅

MW 674.65

InChIKey FANJWAKCIVIYMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.87

logP 0.8035

PSA 238.97

MR 163.308

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -583.10183

PM7_Total_Energy_ev -8995.37023

PM7_Electronic_Energy_ev -98174.0339

PM7_Dipole_Debye 7.33591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 580.98

PM7_COSMO_Volue_cubic_ang 744.05

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 3.1047736818588025

OPENEYE_Name (4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-12~{a}-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8,10,11-tetrahydroxy-4-methoxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione

SMILES c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)O)C(=O)C)O)OC)O)O)O

Canonical_SMILES CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1C[C@@H](O)[C@H]([C@H](O1)C)O)O)O

InChI 1/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3

InChI_3D 1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1

AuxInfo 1/0/N:30,31,32,33,1,2,16,3,17,18,15,25,26,4,7,8,20,9,21,22,27,28,12,5,6,23,24,10,13,19,14,11,29,36,39,40,43,44,45,41,42,35,34,46,37,38,47,48/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;;;s13;s16s19;s17;s18;s21;s22;s23;s24;s17;s18;s11s14s20;s15;s25;s26;;d11;d14;d15;s25s27;s26s28;s8;s9;s10;s13;s21;s23;s24;s19s33;s22s27;s28s29;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s39;s40;s41;s42;s43;s44;s45;/rC:-5.6771,6.0718,0;-4.3462,7.1822,0;-2.7106,6.5752,0;-4.6878,6.2365,0;-4.0451,5.4632,0;-5.3792,4.3513,0;-6.0242,5.1258,0;-3.3543,7.3477,0;-3.0587,5.6371,0;-4.3916,4.5251,0;-5.7256,3.4105,0;-8.0468,2.1175,0;-8.6961,2.8891,0;-7.0551,2.2968,0;-8.3861,1.1768,0;-7.0157,4.9598,0;-.8675,.4975,0;-3.8209,1.3271,0;-8.3539,3.8398,0;-7.3628,4.0112,0;;-2.8364,1.1515,0;.8675,.4975,0;-2.4907,.2131,0;.8675,1.5027,0;-3.1361,-.5575,0;-.8675,1.5027,0;-4.4663,.5564,0;-6.7135,3.2397,0;-7.7411,.4126,0;1.2132,2.441,0;-3.4735,-1.4989,0;-8.3512,6.5898,0;-5.0856,2.6421,0;-6.4101,1.5326,0;-9.3704,1.0004,0;0,2.0104,0;-4.1271,-.3898,0;-3.0064,8.2852,0;-2.4183,4.8691,0;-3.7507,3.7574,0;-9.6804,2.713,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.3632,-1.1252,0;-8.3521,5.5898,0;-1.852,1.3271,0;-5.5899,1.898,0;-5.9961,6.4568,0;-4.6662,7.5664,0;-2.2178,6.6596,0;-7.0125,5.4598,0;-7.5077,5.0486,0;-1.0376,.0273,0;-1.36,.5838,0;-3.6495,1.7967,0;-4.254,1.577,0;-8.8464,3.926,0;-7.5342,3.5415,0;-.321,-.3833,0;-2.8364,1.6515,0;1.0376,.0273,0;-2.0585,.4644,0;1.3597,1.4149,0;-2.7023,-.8062,0;-1.0404,1.9719,0;-4.9,.3077,0;-7.359,.7351,0;-8.1232,.0902,0;-7.4186,.0305,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-3.0028,-1.6676,0;-3.9442,-1.3302,0;-3.6422,-1.9696,0;-7.8512,6.5893,0;-8.8512,6.5903,0;-8.3507,7.0898,0;-2.5134,8.3689,0;-1.9256,4.9544,0;-3.2581,3.843,0;-10.0028,3.0952,0;.9521,-1.8113,0;2.9122,.4164,0;-1.5333,-1.5954,0;

Duplicates ChEBI32047

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32047.sdf

Formula	C₃₃H₃₈O₁₅
MW	674.65
InChIKey	FANJWAKCIVIYMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.87
logP	0.8035
PSA	238.97
MR	163.308
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-583.10183
PM7_Total_Energy_ev	-8995.37023
PM7_Electronic_Energy_ev	-98174.0339
PM7_Dipole_Debye	7.33591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	580.98
PM7_COSMO_Volue_cubic_ang	744.05
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	3.1047736818588025
OPENEYE_Name	(4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-12~{a}-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8,10,11-tetrahydroxy-4-methoxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione
SMILES	c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)O)C(=O)C)O)OC)O)O)O
Canonical_SMILES	CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1C[C@@H](O)[C@H]([C@H](O1)C)O)O)O
InChI	1/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3
InChI_3D	1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1
AuxInfo	1/0/N:30,31,32,33,1,2,16,3,17,18,15,25,26,4,7,8,20,9,21,22,27,28,12,5,6,23,24,10,13,19,14,11,29,36,39,40,43,44,45,41,42,35,34,46,37,38,47,48/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;;;s13;s16s19;s17;s18;s21;s22;s23;s24;s17;s18;s11s14s20;s15;s25;s26;;d11;d14;d15;s25s27;s26s28;s8;s9;s10;s13;s21;s23;s24;s19s33;s22s27;s28s29;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s39;s40;s41;s42;s43;s44;s45;/rC:-5.6771,6.0718,0;-4.3462,7.1822,0;-2.7106,6.5752,0;-4.6878,6.2365,0;-4.0451,5.4632,0;-5.3792,4.3513,0;-6.0242,5.1258,0;-3.3543,7.3477,0;-3.0587,5.6371,0;-4.3916,4.5251,0;-5.7256,3.4105,0;-8.0468,2.1175,0;-8.6961,2.8891,0;-7.0551,2.2968,0;-8.3861,1.1768,0;-7.0157,4.9598,0;-.8675,.4975,0;-3.8209,1.3271,0;-8.3539,3.8398,0;-7.3628,4.0112,0;;-2.8364,1.1515,0;.8675,.4975,0;-2.4907,.2131,0;.8675,1.5027,0;-3.1361,-.5575,0;-.8675,1.5027,0;-4.4663,.5564,0;-6.7135,3.2397,0;-7.7411,.4126,0;1.2132,2.441,0;-3.4735,-1.4989,0;-8.3512,6.5898,0;-5.0856,2.6421,0;-6.4101,1.5326,0;-9.3704,1.0004,0;0,2.0104,0;-4.1271,-.3898,0;-3.0064,8.2852,0;-2.4183,4.8691,0;-3.7507,3.7574,0;-9.6804,2.713,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.3632,-1.1252,0;-8.3521,5.5898,0;-1.852,1.3271,0;-5.5899,1.898,0;-5.9961,6.4568,0;-4.6662,7.5664,0;-2.2178,6.6596,0;-7.0125,5.4598,0;-7.5077,5.0486,0;-1.0376,.0273,0;-1.36,.5838,0;-3.6495,1.7967,0;-4.254,1.577,0;-8.8464,3.926,0;-7.5342,3.5415,0;-.321,-.3833,0;-2.8364,1.6515,0;1.0376,.0273,0;-2.0585,.4644,0;1.3597,1.4149,0;-2.7023,-.8062,0;-1.0404,1.9719,0;-4.9,.3077,0;-7.359,.7351,0;-8.1232,.0902,0;-7.4186,.0305,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-3.0028,-1.6676,0;-3.9442,-1.3302,0;-3.6422,-1.9696,0;-7.8512,6.5893,0;-8.8512,6.5903,0;-8.3507,7.0898,0;-2.5134,8.3689,0;-1.9256,4.9544,0;-3.2581,3.843,0;-10.0028,3.0952,0;.9521,-1.8113,0;2.9122,.4164,0;-1.5333,-1.5954,0;
Duplicates	ChEBI32047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32047.sdf