CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3188_t1 (1087)

Formula C₂₈H₃₆O₁₁

MW 548.59

InChIKey KMCZIPGKKBSLEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.38

logP 0.5263

PSA 162.73

MR 132.848

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.72409

PM7_Total_Energy_ev -7173.04375

PM7_Electronic_Energy_ev -76166.83211

PM7_Dipole_Debye 7.31625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 465.54

PM7_COSMO_Volue_cubic_ang 633.8

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.7828850435624397

OPENEYE_Name methyl (1~{R},2~{S},3~{R},6~{R},8~{S},9~{S},13~{S},14~{R},15~{R},16~{S},17~{S})-3-[(~{E})-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10,11-trioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadecane-17-carboxylate

SMILES C1(=O)C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(C(C(C5C2(CC1=O)C)O)O)C(=O)OC)C

Canonical_SMILES COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=O)[C@H]2C

InChI 1/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,13-14,16,19-23,32-33H,8-10H2,1-6H3

InChI_3D 1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,13-14,16,19-23,32-33H,8-10H2,1-6H3/b12-7+/t13-,14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

AuxInfo 1/0/N:25,26,23,22,24,27,5,10,9,11,28,6,2,12,3,16,7,1,17,13,15,14,18,4,8,21,20,19,29,31,35,36,37,30,32,39,34,33,38/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w5;s5;;s3;;;s2s10;s4;s13;;s10;s15;s17;s8s14s18;s11s14s15s16;s9s12s15;s2;s6;s21;;;;s6s25s26;d3;d4;d7;d8;s4s16;s11s19;d1;s17;s18;s7s13;s8s27;s2;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s36;s37;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.053,-6.865,0;3.2267,-7.8498,0;2.1133,-6.523,0;3.1473,-4.8654,0;.7798,-.9417,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;2.4781,-4.1222,0;1,-3.4641,0;.4708,-1.8928,0;-1.8406,-1.9909,0;2.4606,-8.4926,0;-.7002,-.5923,0;3.8244,-9.1315,0;4.5084,-7.2521,0;4.4344,-3.7064,0;4.1664,-8.1918,0;.4197,.7525,0;-.5,-6.0622,0;1.3473,-7.1658,0;2.8383,-5.8164,0;-.5,-4.3301,0;2.5827,-3.1277,0;-.5,.866,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;-.883,-.5446,0;3.4361,-6.5436,0;1.0876,-.5477,0;1.2212,-1.1765,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;.9132,-5.6886,0;1.7939,-4.7346,0;.6508,-2.7399,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-2.162,-1.6079,0;-1.5192,-2.3739,0;-2.2236,-2.3123,0;2.1392,-8.1096,0;2.782,-8.8756,0;2.0776,-8.814,0;-.3286,-.2577,0;-1.0718,-.9268,0;-1.0348,-.2207,0;3.3545,-8.9605,0;4.2942,-9.3025,0;3.6533,-9.6014,0;4.0385,-7.0811,0;4.9782,-7.4231,0;4.6794,-6.7823,0;4.91,-3.8609,0;3.9589,-3.5519,0;4.589,-3.2309,0;4.6362,-8.3628,0;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI3188_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t1.sdf

Formula	C₂₈H₃₆O₁₁
MW	548.59
InChIKey	KMCZIPGKKBSLEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.38
logP	0.5263
PSA	162.73
MR	132.848
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.72409
PM7_Total_Energy_ev	-7173.04375
PM7_Electronic_Energy_ev	-76166.83211
PM7_Dipole_Debye	7.31625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	465.54
PM7_COSMO_Volue_cubic_ang	633.8
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.7828850435624397
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},6~{R},8~{S},9~{S},13~{S},14~{R},15~{R},16~{S},17~{S})-3-[(~{E})-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10,11-trioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadecane-17-carboxylate
SMILES	C1(=O)C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(C(C(C5C2(CC1=O)C)O)O)C(=O)OC)C
Canonical_SMILES	COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=O)[C@H]2C
InChI	1/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,13-14,16,19-23,32-33H,8-10H2,1-6H3
InChI_3D	1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,13-14,16,19-23,32-33H,8-10H2,1-6H3/b12-7+/t13-,14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
AuxInfo	1/0/N:25,26,23,22,24,27,5,10,9,11,28,6,2,12,3,16,7,1,17,13,15,14,18,4,8,21,20,19,29,31,35,36,37,30,32,39,34,33,38/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w5;s5;;s3;;;s2s10;s4;s13;;s10;s15;s17;s8s14s18;s11s14s15s16;s9s12s15;s2;s6;s21;;;;s6s25s26;d3;d4;d7;d8;s4s16;s11s19;d1;s17;s18;s7s13;s8s27;s2;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s36;s37;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.053,-6.865,0;3.2267,-7.8498,0;2.1133,-6.523,0;3.1473,-4.8654,0;.7798,-.9417,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;2.4781,-4.1222,0;1,-3.4641,0;.4708,-1.8928,0;-1.8406,-1.9909,0;2.4606,-8.4926,0;-.7002,-.5923,0;3.8244,-9.1315,0;4.5084,-7.2521,0;4.4344,-3.7064,0;4.1664,-8.1918,0;.4197,.7525,0;-.5,-6.0622,0;1.3473,-7.1658,0;2.8383,-5.8164,0;-.5,-4.3301,0;2.5827,-3.1277,0;-.5,.866,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;-.883,-.5446,0;3.4361,-6.5436,0;1.0876,-.5477,0;1.2212,-1.1765,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;.9132,-5.6886,0;1.7939,-4.7346,0;.6508,-2.7399,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-2.162,-1.6079,0;-1.5192,-2.3739,0;-2.2236,-2.3123,0;2.1392,-8.1096,0;2.782,-8.8756,0;2.0776,-8.814,0;-.3286,-.2577,0;-1.0718,-.9268,0;-1.0348,-.2207,0;3.3545,-8.9605,0;4.2942,-9.3025,0;3.6533,-9.6014,0;4.0385,-7.0811,0;4.9782,-7.4231,0;4.6794,-6.7823,0;4.91,-3.8609,0;3.9589,-3.5519,0;4.589,-3.2309,0;4.6362,-8.3628,0;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI3188_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t1.sdf