CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3188_t0 (1086)

Formula C₂₈H₃₆O₁₁

MW 548.59

InChIKey IRQXZTBHNKVIRL-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 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.03

logP 1.1531

PSA 165.89

MR 133.745

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.76604

PM7_Total_Energy_ev -7172.98266

PM7_Electronic_Energy_ev -75344.64753

PM7_Dipole_Debye 5.71034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 486.34

PM7_COSMO_Volue_cubic_ang 627.11

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.622140920272839

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

SMILES C1(=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)O

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(=C2C)O

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/h7,11,14,16,19-23,31-33H,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/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,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:d1;s1;;;w5;s5;;s3;;;s2s10;s4;s13;;s10;s15;s17;s8s14s18;s11s14s15s16;s9s12s15;s2;s6;s21;;;;s6s25s26;d3;d4;d7;d8;s4s16;s11s19;s1;s17;s18;s7s13;s8s27;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;s35;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;-1.5,-.866,0;2.4606,-8.4926,0;-.1984,-1.1496,0;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;-.875,1.5155,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;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;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.1392,-8.1096,0;2.782,-8.8756,0;2.0776,-8.814,0;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;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;-1.375,1.5155,0;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI3188_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t0.sdf

Formula	C₂₈H₃₆O₁₁
MW	548.59
InChIKey	IRQXZTBHNKVIRL-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	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.03
logP	1.1531
PSA	165.89
MR	133.745
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.76604
PM7_Total_Energy_ev	-7172.98266
PM7_Electronic_Energy_ev	-75344.64753
PM7_Dipole_Debye	5.71034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	486.34
PM7_COSMO_Volue_cubic_ang	627.11
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.622140920272839
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},6~{R},8~{R},13~{S},14~{R},15~{R},16~{S},17~{S})-3-[(~{E})-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate
SMILES	C1(=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)O
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(=C2C)O
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/h7,11,14,16,19-23,31-33H,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/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,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:d1;s1;;;w5;s5;;s3;;;s2s10;s4;s13;;s10;s15;s17;s8s14s18;s11s14s15s16;s9s12s15;s2;s6;s21;;;;s6s25s26;d3;d4;d7;d8;s4s16;s11s19;s1;s17;s18;s7s13;s8s27;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;s35;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;-1.5,-.866,0;2.4606,-8.4926,0;-.1984,-1.1496,0;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;-.875,1.5155,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;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;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.1392,-8.1096,0;2.782,-8.8756,0;2.0776,-8.814,0;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;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;-1.375,1.5155,0;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI3188_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3188_t0.sdf