CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5987_t0 (2605)

Formula C₂₆H₃₄O₁₁

MW 522.55

InChIKey NTBOLWMPXFGUHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.55

logP -0.318

PSA 165.89

MR 124.195

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.06937

PM7_Total_Energy_ev -6900.57282

PM7_Electronic_Energy_ev -72415.60292

PM7_Dipole_Debye 2.36648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.172

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 433.51

PM7_COSMO_Volue_cubic_ang 592.17

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 10.172

PM7_Energy_Gap_ev 9.498

PM7_Global_Hardness_ev 4.749

PM7_Global_Softness_ev 0.2105706464518846

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -1.18725

PM7_Electrophilicity_ev 3.0963285954937882

OPENEYE_Name methyl (1~{R},2~{S},3~{R},6~{R},8~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{S})-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-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)CC(C)C)(C(C(C5C2(C(C1=O)O)C)O)O)C(=O)OC)C

Canonical_SMILES COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C

InChI 1/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3

InChI_3D 1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

AuxInfo 1/0/N:22,23,20,21,24,25,1,7,8,26,2,9,3,14,6,15,11,13,12,10,16,4,5,19,18,17,27,30,34,33,35,28,29,36,32,31,37/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2s7;s3;s4;s11;;s7;s13;s15;s5s12s16;s8s12s13s14;s9s10s13;s2;s19;;;;s6;s22s23s25;d3;d4;d5;d6;s4s14;s8s17;s10;s15;s16;s5s24;s6s11;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;s35;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.6491,-5.4227,0;1.4622,-7.5624,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;.7798,-.9417,0;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;-.1984,-1.1496,0;2.0997,-9.7056,0;.9412,-10.5168,0;4.9363,-4.2638,0;1.2885,-8.5472,0;1.1149,-9.532,0;.4197,.7525,0;-.5,-6.0622,0;3.3401,-6.3738,0;2.4019,-7.2203,0;-.5,-4.3301,0;2.5827,-3.1277,0;1.8572,.4373,0;1.7434,-1.5008,0;3.8646,-1.7921,0;4.6273,-5.2148,0;.6961,-6.9196,0;-.25,.433,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;1.2212,-1.1765,0;1.4698,-5.3672,0;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;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;2.1865,-9.2132,0;2.0128,-10.198,0;2.5921,-9.7924,0;1.4336,-10.6036,0;.4488,-10.43,0;.8544,-11.0092,0;5.4118,-4.4183,0;4.4608,-4.1092,0;5.0908,-3.7882,0;1.7809,-8.634,0;.7961,-8.4603,0;.6225,-9.4451,0;2.3523,.3677,0;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI5987_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5987_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5987_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5987_t0.sdf

Formula	C₂₆H₃₄O₁₁
MW	522.55
InChIKey	NTBOLWMPXFGUHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.55
logP	-0.318
PSA	165.89
MR	124.195
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.06937
PM7_Total_Energy_ev	-6900.57282
PM7_Electronic_Energy_ev	-72415.60292
PM7_Dipole_Debye	2.36648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.172
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	433.51
PM7_COSMO_Volue_cubic_ang	592.17
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	10.172
PM7_Energy_Gap_ev	9.498
PM7_Global_Hardness_ev	4.749
PM7_Global_Softness_ev	0.2105706464518846
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-1.18725
PM7_Electrophilicity_ev	3.0963285954937882
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},6~{R},8~{S},12~{S},13~{S},14~{R},15~{R},16~{S},17~{S})-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-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)CC(C)C)(C(C(C5C2(C(C1=O)O)C)O)O)C(=O)OC)C
Canonical_SMILES	COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C
InChI	1/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3
InChI_3D	1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
AuxInfo	1/0/N:22,23,20,21,24,25,1,7,8,26,2,9,3,14,6,15,11,13,12,10,16,4,5,19,18,17,27,30,34,33,35,28,29,36,32,31,37/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2s7;s3;s4;s11;;s7;s13;s15;s5s12s16;s8s12s13s14;s9s10s13;s2;s19;;;;s6;s22s23s25;d3;d4;d5;d6;s4s14;s8s17;s10;s15;s16;s5s24;s6s11;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;s35;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.6491,-5.4227,0;1.4622,-7.5624,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;.7798,-.9417,0;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;-.1984,-1.1496,0;2.0997,-9.7056,0;.9412,-10.5168,0;4.9363,-4.2638,0;1.2885,-8.5472,0;1.1149,-9.532,0;.4197,.7525,0;-.5,-6.0622,0;3.3401,-6.3738,0;2.4019,-7.2203,0;-.5,-4.3301,0;2.5827,-3.1277,0;1.8572,.4373,0;1.7434,-1.5008,0;3.8646,-1.7921,0;4.6273,-5.2148,0;.6961,-6.9196,0;-.25,.433,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;1.2212,-1.1765,0;1.4698,-5.3672,0;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;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;2.1865,-9.2132,0;2.0128,-10.198,0;2.5921,-9.7924,0;1.4336,-10.6036,0;.4488,-10.43,0;.8544,-11.0092,0;5.4118,-4.4183,0;4.4608,-4.1092,0;5.0908,-3.7882,0;1.7809,-8.634,0;.7961,-8.4603,0;.6225,-9.4451,0;2.3523,.3677,0;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI5987_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5987_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5987_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5987_t0.sdf