CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5515 (2323)

Formula C₃₇H₄₂O₁₀

MW 646.73

InChIKey NEIGQRKMHFDLTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 9

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 3.09

logP 3.3233

PSA 144.28

MR 169.909

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.39327

PM7_Total_Energy_ev -8061.08902

PM7_Electronic_Energy_ev -92853.34643

PM7_Dipole_Debye 2.76149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 606.61

PM7_COSMO_Volue_cubic_ang 760.9

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.0902595556908095

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] (2~{E},4~{E},6~{E})-deca-2,4,6-trienoate

SMILES c1ccc(cc1)C23OC4C5C6C(O6)(C(C7(C(=O)C(=CC7C5(O2)C(C(C4(O3)C(=C)C)OC(=O)C=CC=CC=CCCC)C)C)O)O)CO

Canonical_SMILES CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1

InChI 1/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3

InChI_3D 1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1

AuxInfo 1/0/N:34,10,32,31,33,37,35,16,15,12,11,1,2,3,13,4,5,14,7,36,17,8,21,6,19,18,20,9,24,23,22,25,30,27,28,29,26,46,39,38,44,45,47,41,40,42,43/E:(13,14)(16,17)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;w11;s11;w13;s12;w15;d10;s14;s7;;;s20;s20;s21;;s6;s9s19s25;s17s22s24;s19s20s21;s23s25;s8;s17;s21;;s16;s30;s34s35;d9;d18;s22s26;s23s30;s26s28;s26s29;s25;s27;s36;s18s24;s1;s2;s3;s4;s5;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.2021,6.5211,0;4.5952,7.4406,0;3.8421,8.0985,0;-.7455,3.4707,0;7.0462,2.4722,0;7.2199,1.4874,0;6.1065,2.8142,0;5.3405,2.1714,0;6.4538,.8446,0;6.6275,-.1402,0;-.1577,4.2797,0;4.4008,2.5135,0;3.2062,6.6107,0;1.5827,5.8289,0;3.0827,4.9628,0;1.0827,4.9628,0;.9592,6.6107,0;2.5827,4.0968,0;2.0827,8.0195,0;0,3.7604,0;2.9836,7.5856,0;1.5827,4.0968,0;2.5827,5.8289,0;1.1817,7.5856,0;5.5701,7.6631,0;-.5645,5.1933,0;3.8487,4.32,0;4.3293,-2.0686,0;5.8614,-.783,0;.5424,9.2146,0;5.0954,-1.4258,0;3.9317,9.0945,0;3.6347,1.8707,0;.1045,4.7549,0;.2261,7.2909,0;.9135,3.3537,0;3.0827,6.6949,0;2.7062,8.8013,0;2.2018,6.9621,0;.177,10.1455,0;4.2271,3.4983,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4586,6.0918,0;-1.2428,3.523,0;-.5422,3.0139,0;7.4292,2.7936,0;7.6897,1.3164,0;6.0197,3.3066,0;5.4273,1.679,0;5.984,1.0156,0;7.0973,-.3112,0;3.4027,6.1509,0;1.7996,6.2793,0;3.4657,5.2842,0;1.5827,4.9628,0;.5927,6.2706,0;2.4958,3.6044,0;1.7709,8.4104,0;5.4588,8.1506,0;5.6814,7.1756,0;6.0576,7.7744,0;-.1077,5.3966,0;-1.0212,4.9899,0;-.7678,5.6501,0;4.1701,4.7031,0;3.5273,3.937,0;4.2317,3.9987,0;4.0079,-1.6855,0;4.6507,-2.4516,0;3.9463,-2.3899,0;5.54,-.4,0;6.1828,-1.166,0;.0769,9.032,0;1.0078,9.3973,0;5.4168,-1.8088,0;4.774,-1.0427,0;2.5235,9.2668,0;1.7364,7.1448,0;-.3174,10.22,0;

Duplicates ChEBI5515

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5515.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5515.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5515.sdf

Formula	C₃₇H₄₂O₁₀
MW	646.73
InChIKey	NEIGQRKMHFDLTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	9
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	3.09
logP	3.3233
PSA	144.28
MR	169.909
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.39327
PM7_Total_Energy_ev	-8061.08902
PM7_Electronic_Energy_ev	-92853.34643
PM7_Dipole_Debye	2.76149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	606.61
PM7_COSMO_Volue_cubic_ang	760.9
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.0902595556908095
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] (2~{E},4~{E},6~{E})-deca-2,4,6-trienoate
SMILES	c1ccc(cc1)C23OC4C5C6C(O6)(C(C7(C(=O)C(=CC7C5(O2)C(C(C4(O3)C(=C)C)OC(=O)C=CC=CC=CCCC)C)C)O)O)CO
Canonical_SMILES	CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1
InChI	1/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3
InChI_3D	1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1
AuxInfo	1/0/N:34,10,32,31,33,37,35,16,15,12,11,1,2,3,13,4,5,14,7,36,17,8,21,6,19,18,20,9,24,23,22,25,30,27,28,29,26,46,39,38,44,45,47,41,40,42,43/E:(13,14)(16,17)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;w11;s11;w13;s12;w15;d10;s14;s7;;;s20;s20;s21;;s6;s9s19s25;s17s22s24;s19s20s21;s23s25;s8;s17;s21;;s16;s30;s34s35;d9;d18;s22s26;s23s30;s26s28;s26s29;s25;s27;s36;s18s24;s1;s2;s3;s4;s5;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.2021,6.5211,0;4.5952,7.4406,0;3.8421,8.0985,0;-.7455,3.4707,0;7.0462,2.4722,0;7.2199,1.4874,0;6.1065,2.8142,0;5.3405,2.1714,0;6.4538,.8446,0;6.6275,-.1402,0;-.1577,4.2797,0;4.4008,2.5135,0;3.2062,6.6107,0;1.5827,5.8289,0;3.0827,4.9628,0;1.0827,4.9628,0;.9592,6.6107,0;2.5827,4.0968,0;2.0827,8.0195,0;0,3.7604,0;2.9836,7.5856,0;1.5827,4.0968,0;2.5827,5.8289,0;1.1817,7.5856,0;5.5701,7.6631,0;-.5645,5.1933,0;3.8487,4.32,0;4.3293,-2.0686,0;5.8614,-.783,0;.5424,9.2146,0;5.0954,-1.4258,0;3.9317,9.0945,0;3.6347,1.8707,0;.1045,4.7549,0;.2261,7.2909,0;.9135,3.3537,0;3.0827,6.6949,0;2.7062,8.8013,0;2.2018,6.9621,0;.177,10.1455,0;4.2271,3.4983,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4586,6.0918,0;-1.2428,3.523,0;-.5422,3.0139,0;7.4292,2.7936,0;7.6897,1.3164,0;6.0197,3.3066,0;5.4273,1.679,0;5.984,1.0156,0;7.0973,-.3112,0;3.4027,6.1509,0;1.7996,6.2793,0;3.4657,5.2842,0;1.5827,4.9628,0;.5927,6.2706,0;2.4958,3.6044,0;1.7709,8.4104,0;5.4588,8.1506,0;5.6814,7.1756,0;6.0576,7.7744,0;-.1077,5.3966,0;-1.0212,4.9899,0;-.7678,5.6501,0;4.1701,4.7031,0;3.5273,3.937,0;4.2317,3.9987,0;4.0079,-1.6855,0;4.6507,-2.4516,0;3.9463,-2.3899,0;5.54,-.4,0;6.1828,-1.166,0;.0769,9.032,0;1.0078,9.3973,0;5.4168,-1.8088,0;4.774,-1.0427,0;2.5235,9.2668,0;1.7364,7.1448,0;-.3174,10.22,0;
Duplicates	ChEBI5515
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5515.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5515.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5515.sdf