CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181637 (97111)

Formula C₃₅H₄₄O₁₃

MW 672.72

InChIKey XIZUZZXWYLTRAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 13

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.34

logP 2.3235

PSA 189.03

MR 166.274

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -561.14116

PM7_Total_Energy_ev -8733.45119

PM7_Electronic_Energy_ev -108731.71167

PM7_Dipole_Debye 4.70493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 546.93

PM7_COSMO_Volue_cubic_ang 791.73

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.8155754279795007

OPENEYE_Name [(1~{R},2~{R},3~{R},4~{S},5~{S},7~{R},8~{R},9~{R},10~{S},14~{R},16~{R})-1,8,16-triacetoxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecanyl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C4(CC5C(=O)C(CC5C(C4OC(=O)C)(C(C3(CC2C)O)OC(=O)C)C)(C)C)OC(=O)C)OC(=O)CO

Canonical_SMILES OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]2(O)[C@@H]([C@@]2([C@H]([C@@]1(OC(=O)C)C[C@@H]1[C@@H]2CC(C1=O)(C)C)OC(=O)C)C)OC(=O)C)C

InChI 1/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3

InChI_3D 1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31+,33+,34+,35+/m0/s1

AuxInfo 1/0/N:31,29,28,30,32,33,34,1,2,3,4,5,15,13,14,35,19,10,9,11,6,16,17,12,18,20,7,21,8,23,22,24,25,27,26,43,39,38,40,41,36,37,42,46,45,47,44,48/E:(5,6)(9,10)(11,12)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;;;;;;s7s13;s14s16;;s15;s18s19;s18;;;s7s14;s17s22s23;s13s21s22;s15s18s23;s9;s10;s11;s19;s24;s24;s25;s12;d7;d8;d9;d10;d11;d12;s27;s35;s8s20;s9s22;s10s23;s12s21;s11s26;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;/rC:3.2708,2.2254,0;2.6902,1.4112,0;2.8612,3.1377,0;1.6899,1.5102,0;1.8609,3.2368,0;1.2702,2.4235,0;-6.1259,-.2453,0;-.4713,2.596,0;-2.3265,1.6047,0;-1.1505,-3.2762,0;-4.6138,3.0351,0;-2.6308,3.595,0;-4.5382,.9134,0;-5.2578,-1.7421,0;-.6315,-.8804,0;-5.0801,-.0209,0;-4.5436,-.946,0;-1.6703,.5315,0;;-.642,.8724,0;-2.42,1.1933,0;-2.9243,-.0209,0;-2.4205,-1.2269,0;-6.2356,-1.3091,0;-3.4602,-.9492,0;-3.4602,.9181,0;-1.6637,-.5518,0;-3.2651,1.9499,0;-.3536,-3.8803,0;-4.7449,4.0265,0;1.3076,-1.163,0;-6.7731,-2.9745,0;-7.2142,-1.1031,0;-3.6905,-2.684,0;-3.0702,4.4933,0;-6.8703,.4224,0;-.8835,3.5071,0;-1.5583,2.245,0;-2.0721,-3.6643,0;-5.4068,2.4259,0;-1.6331,3.5264,0;-.8582,.0408,0;-3.5096,5.3915,0;-1.0542,1.7835,0;-2.1561,.6193,0;-1.0259,-2.284,0;-3.189,2.7653,0;-3.6897,2.653,0;3.7684,2.1761,0;2.897,.9559,0;3.1533,3.5436,0;1.3997,1.1031,0;1.6561,3.6929,0;-5.0081,1.0843,0;-4.4525,1.406,0;-4.8527,-2.0352,0;-5.507,-2.1756,0;-.197,-1.1278,0;-.8321,-1.3384,0;-5.374,.3836,0;-4.3405,-1.4029,0;-1.264,.24,0;.3695,.3368,0;-.2105,1.125,0;-2.0223,1.4964,0;-2.5418,-.3429,0;-2.6401,-1.6761,0;-3.4376,1.4806,0;-3.0925,2.4191,0;-3.7343,2.1224,0;-.0516,-3.4818,0;.0449,-4.1823,0;-.6556,-4.2788,0;-5.2406,3.9609,0;-4.2492,4.092,0;-4.8105,4.5222,0;1.6399,-.7894,0;1.6812,-1.4953,0;.9753,-1.5366,0;-6.2972,-3.1281,0;-7.2489,-2.821,0;-6.9266,-3.4504,0;-7.1112,-.6138,0;-7.3171,-1.5924,0;-7.7034,-1.0001,0;-3.1948,-2.7498,0;-4.1861,-2.6182,0;-3.7563,-3.1796,0;-2.6211,4.713,0;-3.5193,4.2736,0;-.4002,-.1598,0;-4.0084,5.4258,0;

Duplicates ChEBI181637

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181637.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181637.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181637.sdf

Formula	C₃₅H₄₄O₁₃
MW	672.72
InChIKey	XIZUZZXWYLTRAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	13
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.34
logP	2.3235
PSA	189.03
MR	166.274
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-561.14116
PM7_Total_Energy_ev	-8733.45119
PM7_Electronic_Energy_ev	-108731.71167
PM7_Dipole_Debye	4.70493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	546.93
PM7_COSMO_Volue_cubic_ang	791.73
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.8155754279795007
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{S},5~{S},7~{R},8~{R},9~{R},10~{S},14~{R},16~{R})-1,8,16-triacetoxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecanyl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C4(CC5C(=O)C(CC5C(C4OC(=O)C)(C(C3(CC2C)O)OC(=O)C)C)(C)C)OC(=O)C)OC(=O)CO
Canonical_SMILES	OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]2(O)[C@@H]([C@@]2([C@H]([C@@]1(OC(=O)C)C[C@@H]1[C@@H]2CC(C1=O)(C)C)OC(=O)C)C)OC(=O)C)C
InChI	1/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3
InChI_3D	1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31+,33+,34+,35+/m0/s1
AuxInfo	1/0/N:31,29,28,30,32,33,34,1,2,3,4,5,15,13,14,35,19,10,9,11,6,16,17,12,18,20,7,21,8,23,22,24,25,27,26,43,39,38,40,41,36,37,42,46,45,47,44,48/E:(5,6)(9,10)(11,12)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;;;;;;s7s13;s14s16;;s15;s18s19;s18;;;s7s14;s17s22s23;s13s21s22;s15s18s23;s9;s10;s11;s19;s24;s24;s25;s12;d7;d8;d9;d10;d11;d12;s27;s35;s8s20;s9s22;s10s23;s12s21;s11s26;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;/rC:3.2708,2.2254,0;2.6902,1.4112,0;2.8612,3.1377,0;1.6899,1.5102,0;1.8609,3.2368,0;1.2702,2.4235,0;-6.1259,-.2453,0;-.4713,2.596,0;-2.3265,1.6047,0;-1.1505,-3.2762,0;-4.6138,3.0351,0;-2.6308,3.595,0;-4.5382,.9134,0;-5.2578,-1.7421,0;-.6315,-.8804,0;-5.0801,-.0209,0;-4.5436,-.946,0;-1.6703,.5315,0;;-.642,.8724,0;-2.42,1.1933,0;-2.9243,-.0209,0;-2.4205,-1.2269,0;-6.2356,-1.3091,0;-3.4602,-.9492,0;-3.4602,.9181,0;-1.6637,-.5518,0;-3.2651,1.9499,0;-.3536,-3.8803,0;-4.7449,4.0265,0;1.3076,-1.163,0;-6.7731,-2.9745,0;-7.2142,-1.1031,0;-3.6905,-2.684,0;-3.0702,4.4933,0;-6.8703,.4224,0;-.8835,3.5071,0;-1.5583,2.245,0;-2.0721,-3.6643,0;-5.4068,2.4259,0;-1.6331,3.5264,0;-.8582,.0408,0;-3.5096,5.3915,0;-1.0542,1.7835,0;-2.1561,.6193,0;-1.0259,-2.284,0;-3.189,2.7653,0;-3.6897,2.653,0;3.7684,2.1761,0;2.897,.9559,0;3.1533,3.5436,0;1.3997,1.1031,0;1.6561,3.6929,0;-5.0081,1.0843,0;-4.4525,1.406,0;-4.8527,-2.0352,0;-5.507,-2.1756,0;-.197,-1.1278,0;-.8321,-1.3384,0;-5.374,.3836,0;-4.3405,-1.4029,0;-1.264,.24,0;.3695,.3368,0;-.2105,1.125,0;-2.0223,1.4964,0;-2.5418,-.3429,0;-2.6401,-1.6761,0;-3.4376,1.4806,0;-3.0925,2.4191,0;-3.7343,2.1224,0;-.0516,-3.4818,0;.0449,-4.1823,0;-.6556,-4.2788,0;-5.2406,3.9609,0;-4.2492,4.092,0;-4.8105,4.5222,0;1.6399,-.7894,0;1.6812,-1.4953,0;.9753,-1.5366,0;-6.2972,-3.1281,0;-7.2489,-2.821,0;-6.9266,-3.4504,0;-7.1112,-.6138,0;-7.3171,-1.5924,0;-7.7034,-1.0001,0;-3.1948,-2.7498,0;-4.1861,-2.6182,0;-3.7563,-3.1796,0;-2.6211,4.713,0;-3.5193,4.2736,0;-.4002,-.1598,0;-4.0084,5.4258,0;
Duplicates	ChEBI181637
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181637.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181637.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181637.sdf