CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5512 (2320)

Formula C₃₆H₃₆O₁₀

MW 628.67

InChIKey OTTFLYUONKAFGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.31

logP 2.568

PSA 144.28

MR 162.487

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.17097

PM7_Total_Energy_ev -7857.31036

PM7_Electronic_Energy_ev -90552.57261

PM7_Dipole_Debye 2.06695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 555.8

PM7_COSMO_Volue_cubic_ang 716.21

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 3.069872234699607

OPENEYE_Name [(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{S},17~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C34C5C=C(C(=O)C5(C(C6(C(C3C7C2(OC(O7)(O4)c8ccccc8)C(=C)C)O6)CO)O)O)C)C

Canonical_SMILES OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/c1ccccc1)C)c1ccccc1

InChI 1/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3

InChI_3D 1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1

AuxInfo 1/0/N:16,34,33,35,1,2,3,4,5,6,7,8,9,10,17,18,13,36,19,14,23,11,12,21,20,22,15,26,25,24,27,32,29,30,31,28,45,38,37,43,44,46,40,39,41,42/E:(7,8)(9,10)(11,12)(13,14)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;s11;w17;d16;s18;s13;;;s22;s22;s23;;s12;s15s21s27;s19s24s26;s21s22s23;s25s27;s14;s19;s23;s32;d15;d20;s24s28;s25s32;s28s30;s28s31;s27;s29;s36;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s16;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s43;s44;s45;/rC:;-4.7331,7.7861,0;-.8675,.4975,0;.8675,.4975,0;-4.5623,8.7715,0;-3.9689,7.1411,0;-.8675,1.5027,0;.8675,1.5027,0;-3.6177,9.1153,0;-3.0243,7.4849,0;0,2.0104,0;-2.8439,8.4737,0;2.8319,6.0677,0;3.8304,6.0129,0;4.1911,6.9456,0;-2.5621,6.7601,0;0,3.0104,0;.866,3.5104,0;-1.6009,6.4844,0;.866,4.5104,0;2.5755,7.0343,0;1.2856,8.2925,0;.9848,6.5868,0;.3008,8.4661,0;1.807,9.1458,0;0,6.7604,0;3.5151,8.5719,0;-1.1995,9.0723,0;3.4155,7.5769,0;-.342,7.7001,0;1.6276,7.3528,0;2.7992,9.2701,0;4.373,5.1729,0;-1.3589,5.5141,0;1.8508,6.0868,0;4.1114,10.4281,0;5.1577,7.202,0;1.732,5.0104,0;-.2292,9.3142,0;2.1954,10.0673,0;-1.2692,8.0747,0;-1.8941,9.7916,0;4.463,8.2534,0;2.5623,8.0983,0;4.8611,11.0898,0;0,5.0104,0;0,-.5,0;-5.2029,7.6151,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9458,9.0923,0;-4.0564,6.6488,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5323,9.6079,0;-2.6422,7.1624,0;2.5163,5.68,0;-2.9218,6.4127,0;-2.6831,7.2452,0;-.433,3.2604,0;1.299,3.2604,0;3.0419,6.854,0;1.7831,8.2427,0;.8138,6.1169,0;.4718,7.9963,0;1.3621,9.3739,0;-.4924,6.6736,0;3.7758,8.9985,0;4.793,5.4442,0;3.953,4.9016,0;4.6442,4.7529,0;-.8738,5.6351,0;-1.8441,5.3932,0;-1.238,5.029,0;2.1008,6.5198,0;1.6008,5.6537,0;2.2838,5.8368,0;3.7805,10.803,0;4.4422,10.0532,0;4.8379,8.5842,0;2.5747,8.5981,0;4.7621,11.5799,0;

Duplicates ChEBI5512

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5512.sdf

Formula	C₃₆H₃₆O₁₀
MW	628.67
InChIKey	OTTFLYUONKAFGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.31
logP	2.568
PSA	144.28
MR	162.487
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.17097
PM7_Total_Energy_ev	-7857.31036
PM7_Electronic_Energy_ev	-90552.57261
PM7_Dipole_Debye	2.06695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	555.8
PM7_COSMO_Volue_cubic_ang	716.21
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	3.069872234699607
OPENEYE_Name	[(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{S},17~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C34C5C=C(C(=O)C5(C(C6(C(C3C7C2(OC(O7)(O4)c8ccccc8)C(=C)C)O6)CO)O)O)C)C
Canonical_SMILES	OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/c1ccccc1)C)c1ccccc1
InChI	1/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3
InChI_3D	1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1
AuxInfo	1/0/N:16,34,33,35,1,2,3,4,5,6,7,8,9,10,17,18,13,36,19,14,23,11,12,21,20,22,15,26,25,24,27,32,29,30,31,28,45,38,37,43,44,46,40,39,41,42/E:(7,8)(9,10)(11,12)(13,14)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;s11;w17;d16;s18;s13;;;s22;s22;s23;;s12;s15s21s27;s19s24s26;s21s22s23;s25s27;s14;s19;s23;s32;d15;d20;s24s28;s25s32;s28s30;s28s31;s27;s29;s36;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s16;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s43;s44;s45;/rC:;-4.7331,7.7861,0;-.8675,.4975,0;.8675,.4975,0;-4.5623,8.7715,0;-3.9689,7.1411,0;-.8675,1.5027,0;.8675,1.5027,0;-3.6177,9.1153,0;-3.0243,7.4849,0;0,2.0104,0;-2.8439,8.4737,0;2.8319,6.0677,0;3.8304,6.0129,0;4.1911,6.9456,0;-2.5621,6.7601,0;0,3.0104,0;.866,3.5104,0;-1.6009,6.4844,0;.866,4.5104,0;2.5755,7.0343,0;1.2856,8.2925,0;.9848,6.5868,0;.3008,8.4661,0;1.807,9.1458,0;0,6.7604,0;3.5151,8.5719,0;-1.1995,9.0723,0;3.4155,7.5769,0;-.342,7.7001,0;1.6276,7.3528,0;2.7992,9.2701,0;4.373,5.1729,0;-1.3589,5.5141,0;1.8508,6.0868,0;4.1114,10.4281,0;5.1577,7.202,0;1.732,5.0104,0;-.2292,9.3142,0;2.1954,10.0673,0;-1.2692,8.0747,0;-1.8941,9.7916,0;4.463,8.2534,0;2.5623,8.0983,0;4.8611,11.0898,0;0,5.0104,0;0,-.5,0;-5.2029,7.6151,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9458,9.0923,0;-4.0564,6.6488,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5323,9.6079,0;-2.6422,7.1624,0;2.5163,5.68,0;-2.9218,6.4127,0;-2.6831,7.2452,0;-.433,3.2604,0;1.299,3.2604,0;3.0419,6.854,0;1.7831,8.2427,0;.8138,6.1169,0;.4718,7.9963,0;1.3621,9.3739,0;-.4924,6.6736,0;3.7758,8.9985,0;4.793,5.4442,0;3.953,4.9016,0;4.6442,4.7529,0;-.8738,5.6351,0;-1.8441,5.3932,0;-1.238,5.029,0;2.1008,6.5198,0;1.6008,5.6537,0;2.2838,5.8368,0;3.7805,10.803,0;4.4422,10.0532,0;4.8379,8.5842,0;2.5747,8.5981,0;4.7621,11.5799,0;
Duplicates	ChEBI5512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5512.sdf