CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182845_s0 (97790)

Formula C₃₁H₄₀O₁₀

MW 572.65

InChIKey LOOFGUAWTZPQEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 3.5447

PSA 141.87

MR 143.684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.85493

PM7_Total_Energy_ev -7299.33014

PM7_Electronic_Energy_ev -80915.46764

PM7_Dipole_Debye 8.32469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 502.56

PM7_COSMO_Volue_cubic_ang 679.66

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.594

PM7_Global_Hardness_ev 4.797

PM7_Global_Softness_ev 0.20846362309776945

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.19925

PM7_Electrophilicity_ev 2.4517927871586407

OPENEYE_Name [(1~{S},2~{S},4~{R},5~{S},9~{R},10~{R},13~{R},14~{S},15~{S},17~{S})-9-(3-furyl)-1-hydroxy-15-(2-methoxy-2-oxo-ethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl] 2-methylpropanoate

SMILES c1cocc1C2C3(CCC4C5(C(=O)C(C6C4(C3CC(=O)O2)O6)(C(C(C5CC(=O)OC)(C)C)OC(=O)C(C)C)O)C)C

Canonical_SMILES COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@@H]([C@@]41[C@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)O

InChI 1/C31H40O10/c1-15(2)23(34)40-25-27(3,4)18(12-20(32)37-7)29(6)17-8-10-28(5)19(31(17)26(41-31)30(25,36)24(29)35)13-21(33)39-22(28)16-9-11-38-14-16/h9,11,14-15,17-19,22,25-26,36H,8,10,12-13H2,1-7H3

InChI_3D 1S/C31H40O10/c1-15(2)23(34)40-25-27(3,4)18(12-20(32)37-7)29(6)17-8-10-28(5)19(31(17)26(41-31)30(25,36)24(29)35)13-21(33)39-22(28)16-9-11-38-14-16/h9,11,14-15,17-19,22,25-26,36H,8,10,12-13H2,1-7H3/t17-,18+,19+,22+,25+,26+,28-,29-,30+,31+/m1/s1

AuxInfo 1/0/N:27,28,25,26,24,23,29,10,1,11,2,30,9,3,31,4,14,15,13,7,6,12,8,5,17,16,22,20,18,19,21,34,33,35,32,39,41,36,37,40,38/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s6;;s10;s4;s9;s10;;;;s5s14s15;s5s16s17;s11s12s13;s13s14s16;s15s17;s18;s20;s22;s22;;;;s7s15;s8s27s28;d5;d6;d7;d8;s2s3;s6s12;s16s21;s19;s8s17;s7s29;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s39;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8308,-4.048,0;.618,-2.2445,0;6.1823,.1137,0;6.7569,-5.8492,0;1.4464,-2.8047,0;4.1444,-1.4928,0;3.316,-.9326,0;1.5883,-.8097,0;2.3457,-2.3674,0;4.0734,-2.4903,0;5.2839,-2.4854,0;3.1031,-3.9251,0;4.9133,-4.2956,0;4.9018,-3.0505,0;3.9315,-4.4853,0;2.4167,-1.3699,0;3.1741,-2.9276,0;5.4735,-3.4673,0;6.3622,-2.0864,0;1.5173,-1.8072,0;7.0473,-2.702,0;6.1287,-4.2228,0;7.3753,-7.1211,0;8.6472,-6.5027,0;5.8539,1.8143,0;5.8556,-.8314,0;7.7021,-6.1759,0;5.6592,-4.6082,0;-.2813,-2.6818,0;7.1642,.3033,0;6.0014,-6.5044,0;.5008,1.5426,0;.689,-1.247,0;2.2748,-3.3649,0;3.7309,-5.4649,0;6.5673,-4.8674,0;5.5272,.8692,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.7398,-3.2095,0;1.0986,-3.1639,0;4.3483,-1.0363,0;4.6294,-1.6144,0;3.0226,-.5278,0;3.6638,-.5734,0;1.9361,-.4505,0;2.7954,-2.1488,0;4.0379,-2.989,0;5.7826,-2.5209,0;2.823,-4.3393,0;4.8779,-4.7944,0;6.6377,-2.5036,0;6.0868,-1.6691,0;6.7795,-1.8109,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;6.8287,-2.2524,0;7.266,-3.1517,0;7.497,-2.4834,0;6.5064,-3.8952,0;5.7509,-4.5504,0;6.4562,-4.6005,0;6.9028,-6.9577,0;7.8479,-7.2844,0;7.212,-7.5936,0;8.4838,-6.9752,0;8.8105,-6.0301,0;9.1197,-6.666,0;5.3813,1.9777,0;6.3265,1.6509,0;6.0173,2.2869,0;6.3282,-.9948,0;5.3831,-.6681,0;7.8654,-5.7034,0;4.105,-5.7967,0;

Duplicates ChEBI182845_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182845_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182845_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182845_s0.sdf

Formula	C₃₁H₄₀O₁₀
MW	572.65
InChIKey	LOOFGUAWTZPQEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	3.5447
PSA	141.87
MR	143.684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.85493
PM7_Total_Energy_ev	-7299.33014
PM7_Electronic_Energy_ev	-80915.46764
PM7_Dipole_Debye	8.32469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	502.56
PM7_COSMO_Volue_cubic_ang	679.66
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.594
PM7_Global_Hardness_ev	4.797
PM7_Global_Softness_ev	0.20846362309776945
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.19925
PM7_Electrophilicity_ev	2.4517927871586407
OPENEYE_Name	[(1~{S},2~{S},4~{R},5~{S},9~{R},10~{R},13~{R},14~{S},15~{S},17~{S})-9-(3-furyl)-1-hydroxy-15-(2-methoxy-2-oxo-ethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl] 2-methylpropanoate
SMILES	c1cocc1C2C3(CCC4C5(C(=O)C(C6C4(C3CC(=O)O2)O6)(C(C(C5CC(=O)OC)(C)C)OC(=O)C(C)C)O)C)C
Canonical_SMILES	COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@@H]([C@@]41[C@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)O
InChI	1/C31H40O10/c1-15(2)23(34)40-25-27(3,4)18(12-20(32)37-7)29(6)17-8-10-28(5)19(31(17)26(41-31)30(25,36)24(29)35)13-21(33)39-22(28)16-9-11-38-14-16/h9,11,14-15,17-19,22,25-26,36H,8,10,12-13H2,1-7H3
InChI_3D	1S/C31H40O10/c1-15(2)23(34)40-25-27(3,4)18(12-20(32)37-7)29(6)17-8-10-28(5)19(31(17)26(41-31)30(25,36)24(29)35)13-21(33)39-22(28)16-9-11-38-14-16/h9,11,14-15,17-19,22,25-26,36H,8,10,12-13H2,1-7H3/t17-,18+,19+,22+,25+,26+,28-,29-,30+,31+/m1/s1
AuxInfo	1/0/N:27,28,25,26,24,23,29,10,1,11,2,30,9,3,31,4,14,15,13,7,6,12,8,5,17,16,22,20,18,19,21,34,33,35,32,39,41,36,37,40,38/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s6;;s10;s4;s9;s10;;;;s5s14s15;s5s16s17;s11s12s13;s13s14s16;s15s17;s18;s20;s22;s22;;;;s7s15;s8s27s28;d5;d6;d7;d8;s2s3;s6s12;s16s21;s19;s8s17;s7s29;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s39;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8308,-4.048,0;.618,-2.2445,0;6.1823,.1137,0;6.7569,-5.8492,0;1.4464,-2.8047,0;4.1444,-1.4928,0;3.316,-.9326,0;1.5883,-.8097,0;2.3457,-2.3674,0;4.0734,-2.4903,0;5.2839,-2.4854,0;3.1031,-3.9251,0;4.9133,-4.2956,0;4.9018,-3.0505,0;3.9315,-4.4853,0;2.4167,-1.3699,0;3.1741,-2.9276,0;5.4735,-3.4673,0;6.3622,-2.0864,0;1.5173,-1.8072,0;7.0473,-2.702,0;6.1287,-4.2228,0;7.3753,-7.1211,0;8.6472,-6.5027,0;5.8539,1.8143,0;5.8556,-.8314,0;7.7021,-6.1759,0;5.6592,-4.6082,0;-.2813,-2.6818,0;7.1642,.3033,0;6.0014,-6.5044,0;.5008,1.5426,0;.689,-1.247,0;2.2748,-3.3649,0;3.7309,-5.4649,0;6.5673,-4.8674,0;5.5272,.8692,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.7398,-3.2095,0;1.0986,-3.1639,0;4.3483,-1.0363,0;4.6294,-1.6144,0;3.0226,-.5278,0;3.6638,-.5734,0;1.9361,-.4505,0;2.7954,-2.1488,0;4.0379,-2.989,0;5.7826,-2.5209,0;2.823,-4.3393,0;4.8779,-4.7944,0;6.6377,-2.5036,0;6.0868,-1.6691,0;6.7795,-1.8109,0;1.736,-2.2569,0;1.2987,-1.3575,0;1.0677,-2.0258,0;6.8287,-2.2524,0;7.266,-3.1517,0;7.497,-2.4834,0;6.5064,-3.8952,0;5.7509,-4.5504,0;6.4562,-4.6005,0;6.9028,-6.9577,0;7.8479,-7.2844,0;7.212,-7.5936,0;8.4838,-6.9752,0;8.8105,-6.0301,0;9.1197,-6.666,0;5.3813,1.9777,0;6.3265,1.6509,0;6.0173,2.2869,0;6.3282,-.9948,0;5.3831,-.6681,0;7.8654,-5.7034,0;4.105,-5.7967,0;
Duplicates	ChEBI182845_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182845_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182845_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182845_s0.sdf