CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5513 (2321)

Formula C₃₇H₄₈O₁₀

MW 652.78

InChIKey MAKBJYBPYTYDBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 16

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 4.23

logP 4.1524

PSA 144.28

MR 171.708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.6197

PM7_Total_Energy_ev -8144.3306

PM7_Electronic_Energy_ev -97263.63739

PM7_Dipole_Debye 0.43793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 605.66

PM7_COSMO_Volue_cubic_ang 786.75

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 3.0090081967213114

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-14-nonyl-5-oxo-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] benzoate

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

Canonical_SMILES CCCCCCCCC[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1

InChI 1/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3

InChI_3D 1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1

AuxInfo 1/0/N:28,10,26,25,27,31,33,35,37,36,34,1,2,3,32,4,5,30,7,29,12,8,15,6,13,14,9,18,17,16,11,19,23,24,20,21,22,46,38,39,44,45,47,40,41,42,43/E:(13,14)(16,17)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;s6;d10;s7;;;s14;s14;s15;;s9s13s19;s12s16s18;s13s14s15;s17s19;;s8;s12;s15;;s23;s24;s28;s30;s31;s32;s33;s34;s35s36;d9;d11;s17s23;s16s24;s21s24;s22s24;s19;s20;s29;s11s18;s1;s2;s3;s4;s5;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;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;3.698,4.5677,0;4.6965,4.5129,0;5.0571,5.4456,0;-.4929,4.0141,0;0,3.0104,0;-.7348,4.9844,0;3.4415,5.5343,0;2.1516,6.7925,0;1.8508,5.0868,0;1.1668,6.9661,0;2.673,7.6458,0;.866,5.2604,0;4.3811,7.0719,0;4.2816,6.0769,0;.524,6.2001,0;2.4936,5.8528,0;3.6653,7.7701,0;-.3334,7.5723,0;5.239,3.6729,0;-1.6961,5.2601,0;2.7169,4.5868,0;-8.193,5.7758,0;4.9774,8.9281,0;-1.2731,7.2302,0;-7.851,4.8361,0;-2.2128,6.8882,0;-6.9113,5.1781,0;-3.1525,6.5462,0;-5.9716,5.5201,0;-4.0922,6.2042,0;-5.0319,5.8622,0;6.0237,5.702,0;-.866,3.5104,0;3.0615,8.5673,0;.6369,7.8142,0;-.4032,6.5747,0;-1.0281,8.2916,0;5.3291,6.7534,0;3.4283,6.5983,0;5.7272,9.5898,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3823,4.18,0;-.8526,3.6668,0;-.0123,3.8763,0;3.9079,5.354,0;1.8302,6.4095,0;1.6798,4.6169,0;1.4464,7.3807,0;2.2281,7.8739,0;.3736,5.1736,0;4.6419,7.4985,0;5.659,3.9442,0;4.819,3.4016,0;5.5103,3.2529,0;-1.5583,5.7407,0;-1.8339,4.7794,0;-2.1767,5.3979,0;2.9669,5.0198,0;2.4669,4.1537,0;3.1499,4.3368,0;-7.7231,5.9468,0;-8.6628,5.6048,0;-8.364,6.2456,0;4.6465,9.303,0;5.3082,8.5532,0;-1.1021,6.7604,0;-1.4441,7.7001,0;-7.68,4.3662,0;-8.3208,4.6651,0;-2.3838,7.3581,0;-2.0418,6.4184,0;-6.7403,4.7083,0;-7.0823,5.648,0;-3.3235,7.016,0;-2.9815,6.0763,0;-5.8006,5.0503,0;-6.1426,5.99,0;-4.2632,6.674,0;-3.9212,5.7343,0;-4.8609,5.3923,0;-5.2029,6.332,0;5.704,7.0842,0;3.4407,7.0981,0;5.6281,10.0798,0;

Duplicates ChEBI5513

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5513.sdf

Formula	C₃₇H₄₈O₁₀
MW	652.78
InChIKey	MAKBJYBPYTYDBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	16
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	4.23
logP	4.1524
PSA	144.28
MR	171.708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.6197
PM7_Total_Energy_ev	-8144.3306
PM7_Electronic_Energy_ev	-97263.63739
PM7_Dipole_Debye	0.43793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	605.66
PM7_COSMO_Volue_cubic_ang	786.75
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	3.0090081967213114
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-14-nonyl-5-oxo-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] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C(C34C5C=C(C(=O)C5(C(C6(C(C3C7C2(OC(O7)(O4)CCCCCCCCC)C(=C)C)O6)CO)O)O)C)C
Canonical_SMILES	CCCCCCCCC[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1
InChI	1/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3
InChI_3D	1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1
AuxInfo	1/0/N:28,10,26,25,27,31,33,35,37,36,34,1,2,3,32,4,5,30,7,29,12,8,15,6,13,14,9,18,17,16,11,19,23,24,20,21,22,46,38,39,44,45,47,40,41,42,43/E:(13,14)(16,17)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;s6;d10;s7;;;s14;s14;s15;;s9s13s19;s12s16s18;s13s14s15;s17s19;;s8;s12;s15;;s23;s24;s28;s30;s31;s32;s33;s34;s35s36;d9;d11;s17s23;s16s24;s21s24;s22s24;s19;s20;s29;s11s18;s1;s2;s3;s4;s5;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;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;3.698,4.5677,0;4.6965,4.5129,0;5.0571,5.4456,0;-.4929,4.0141,0;0,3.0104,0;-.7348,4.9844,0;3.4415,5.5343,0;2.1516,6.7925,0;1.8508,5.0868,0;1.1668,6.9661,0;2.673,7.6458,0;.866,5.2604,0;4.3811,7.0719,0;4.2816,6.0769,0;.524,6.2001,0;2.4936,5.8528,0;3.6653,7.7701,0;-.3334,7.5723,0;5.239,3.6729,0;-1.6961,5.2601,0;2.7169,4.5868,0;-8.193,5.7758,0;4.9774,8.9281,0;-1.2731,7.2302,0;-7.851,4.8361,0;-2.2128,6.8882,0;-6.9113,5.1781,0;-3.1525,6.5462,0;-5.9716,5.5201,0;-4.0922,6.2042,0;-5.0319,5.8622,0;6.0237,5.702,0;-.866,3.5104,0;3.0615,8.5673,0;.6369,7.8142,0;-.4032,6.5747,0;-1.0281,8.2916,0;5.3291,6.7534,0;3.4283,6.5983,0;5.7272,9.5898,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3823,4.18,0;-.8526,3.6668,0;-.0123,3.8763,0;3.9079,5.354,0;1.8302,6.4095,0;1.6798,4.6169,0;1.4464,7.3807,0;2.2281,7.8739,0;.3736,5.1736,0;4.6419,7.4985,0;5.659,3.9442,0;4.819,3.4016,0;5.5103,3.2529,0;-1.5583,5.7407,0;-1.8339,4.7794,0;-2.1767,5.3979,0;2.9669,5.0198,0;2.4669,4.1537,0;3.1499,4.3368,0;-7.7231,5.9468,0;-8.6628,5.6048,0;-8.364,6.2456,0;4.6465,9.303,0;5.3082,8.5532,0;-1.1021,6.7604,0;-1.4441,7.7001,0;-7.68,4.3662,0;-8.3208,4.6651,0;-2.3838,7.3581,0;-2.0418,6.4184,0;-6.7403,4.7083,0;-7.0823,5.648,0;-3.3235,7.016,0;-2.9815,6.0763,0;-5.8006,5.0503,0;-6.1426,5.99,0;-4.2632,6.674,0;-3.9212,5.7343,0;-4.8609,5.3923,0;-5.2029,6.332,0;5.704,7.0842,0;3.4407,7.0981,0;5.6281,10.0798,0;
Duplicates	ChEBI5513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5513.sdf