CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3190_t1 (1091)

Formula C₂₃H₂₈O₁₁

MW 480.47

InChIKey PPLXPKSLZFPZFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

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 1

XLogP3 0

XLogP -1.2

logP -1.0561

PSA 162.73

MR 109.287

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.15883

PM7_Total_Energy_ev -6450.86956

PM7_Electronic_Energy_ev -63256.80326

PM7_Dipole_Debye 6.60351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 394.88

PM7_COSMO_Volue_cubic_ang 526.72

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.8343038941480208

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-acetoxy-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(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(=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/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h8,10,12,14-18,27-28H,5-7H2,1-4H3

InChI_3D 1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h8,10,12,14-18,27-28H,5-7H2,1-4H3/t8-,10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1

AuxInfo 1/0/N:20,21,22,23,8,7,9,2,6,10,3,14,1,15,11,13,12,16,4,5,19,18,17,27,24,30,31,32,25,26,33,29,34,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s3;;;s2s8;s4;s11;;s8;s13;s15;s5s12s16;s9s12s13s14;s7s10s13;s2;s6;s19;;d3;d4;d5;d6;s4s14;s9s17;d1;s15;s16;s5s23;s6s11;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s32;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.6491,-5.4227,0;1.4622,-7.5624,0;.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;1.2885,-8.5472,0;-.7002,-.5923,0;4.9363,-4.2638,0;.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;-.5,.866,0;1.7434,-1.5008,0;3.8646,-1.7921,0;4.6273,-5.2148,0;.6961,-6.9196,0;-.883,-.5446,0;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;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;-2.162,-1.6079,0;-1.5192,-2.3739,0;-2.2236,-2.3123,0;1.7809,-8.634,0;.7961,-8.4603,0;1.2017,-9.0396,0;-.3286,-.2577,0;-1.0718,-.9268,0;-1.0348,-.2207,0;5.4118,-4.4183,0;4.4608,-4.1092,0;5.0908,-3.7882,0;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI3190_t1;ChEBI65530_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3190_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3190_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3190_t1.sdf

Formula	C₂₃H₂₈O₁₁
MW	480.47
InChIKey	PPLXPKSLZFPZFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	-1.2
logP	-1.0561
PSA	162.73
MR	109.287
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.15883
PM7_Total_Energy_ev	-6450.86956
PM7_Electronic_Energy_ev	-63256.80326
PM7_Dipole_Debye	6.60351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	394.88
PM7_COSMO_Volue_cubic_ang	526.72
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.8343038941480208
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-acetoxy-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(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(=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/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h8,10,12,14-18,27-28H,5-7H2,1-4H3
InChI_3D	1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h8,10,12,14-18,27-28H,5-7H2,1-4H3/t8-,10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
AuxInfo	1/0/N:20,21,22,23,8,7,9,2,6,10,3,14,1,15,11,13,12,16,4,5,19,18,17,27,24,30,31,32,25,26,33,29,34,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s3;;;s2s8;s4;s11;;s8;s13;s15;s5s12s16;s9s12s13s14;s7s10s13;s2;s6;s19;;d3;d4;d5;d6;s4s14;s9s17;d1;s15;s16;s5s23;s6s11;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s32;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.6491,-5.4227,0;1.4622,-7.5624,0;.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;1.2885,-8.5472,0;-.7002,-.5923,0;4.9363,-4.2638,0;.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;-.5,.866,0;1.7434,-1.5008,0;3.8646,-1.7921,0;4.6273,-5.2148,0;.6961,-6.9196,0;-.883,-.5446,0;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;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;-2.162,-1.6079,0;-1.5192,-2.3739,0;-2.2236,-2.3123,0;1.7809,-8.634,0;.7961,-8.4603,0;1.2017,-9.0396,0;-.3286,-.2577,0;-1.0718,-.9268,0;-1.0348,-.2207,0;5.4118,-4.4183,0;4.4608,-4.1092,0;5.0908,-3.7882,0;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI3190_t1;ChEBI65530_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3190_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3190_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3190_t1.sdf