CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183630 (98433)

Formula C₂₈H₄₀O₉

MW 520.62

InChIKey LFXATGINAILLFU-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 2.9684

PSA 142.75

MR 138.564

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.56981

PM7_Total_Energy_ev -6636.70062

PM7_Electronic_Energy_ev -60612.64821

PM7_Dipole_Debye 3.02475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 550.18

PM7_COSMO_Volue_cubic_ang 651.37

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 2.8108950077200205

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(1~{R})-3-[(1~{E},3~{E},5~{E},7~{E})-9-acetoxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1(=C(C(CCC1(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C=CC(=CC=CC(=CCOC(=O)C)C)C

Canonical_SMILES C/C(=CC=CC(=CCOC(=O)C)C)/C=C/C1=C(C)[C@@H](CCC1(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1

AuxInfo 1/1/N:23,24,22,25,26,27,5,7,6,4,3,13,8,14,28,9,10,2,12,1,15,18,17,19,16,11,20,21,30,34,33,35,29,32,36,37,31/E:(5,6)(33,34)/F:23,24,22,25,26,27,5,7,6,4,3,13,8,14,28,9,10,2,12,1,15,18,17,19,16,11,20,21,30,34,33,35,32,29,36,37,31/E:(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;;;;s13;s2s13;s11;s16;s17;s18;s19;s1s14;s2;s9;s10;s12;s21;s21;s8;d11;d12;s16s20;s11;s17;s18;s19;s12s28;s15s20;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;s34;s35;/rC:1.8686,5.0865,0;2.2033,4.1442,0;2.5162,5.8485,0;2.1802,6.7903,0;3.1394,9.2561,0;4.1231,9.0762,0;2.4918,8.4941,0;5.7544,9.6582,0;2.8278,7.5523,0;4.7707,9.8381,0;-2.5903,1.1954,0;8.0334,11.0022,0;.5699,3.5588,0;.2251,4.503,0;1.5589,3.3794,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8795,5.2659,0;3.1872,3.9657,0;3.8115,7.3724,0;4.4347,10.7799,0;8.681,11.7641,0;1.228,6.2032,0;-.6282,6.1543,0;6.4021,10.4201,0;-3.2346,1.9602,0;8.3694,10.0603,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;7.0497,11.1821,0;1.2132,2.441,0;3.0081,5.7585,0;1.6883,6.8803,0;2.9714,9.727,0;4.2911,8.6052,0;1.9999,8.5841,0;5.9224,9.1873,0;.0774,3.4724,0;.5684,3.0588,0;-.0936,4.8882,0;-.2086,4.2542,0;1.9912,3.1281,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2764,4.4577,0;3.098,3.4737,0;3.6792,3.8765,0;3.7216,6.8805,0;3.9015,7.8642,0;4.3033,7.2824,0;4.9056,10.948,0;3.9638,10.6119,0;4.2667,11.2509,0;9.062,11.4403,0;8.3001,12.088,0;9.0049,12.1451,0;1.6966,6.029,0;.7593,6.3775,0;1.4022,6.6719,0;-.3744,6.5851,0;-.8821,5.7235,0;-1.059,6.4081,0;6.783,10.0963,0;6.0211,10.744,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI183630

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183630.sdf

Formula	C₂₈H₄₀O₉
MW	520.62
InChIKey	LFXATGINAILLFU-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	2.9684
PSA	142.75
MR	138.564
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.56981
PM7_Total_Energy_ev	-6636.70062
PM7_Electronic_Energy_ev	-60612.64821
PM7_Dipole_Debye	3.02475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	550.18
PM7_COSMO_Volue_cubic_ang	651.37
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	2.8108950077200205
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(1~{R})-3-[(1~{E},3~{E},5~{E},7~{E})-9-acetoxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1(=C(C(CCC1(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
Canonical_SMILES	C/C(=CC=CC(=CCOC(=O)C)C)/C=C/C1=C(C)[C@@H](CCC1(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1
AuxInfo	1/1/N:23,24,22,25,26,27,5,7,6,4,3,13,8,14,28,9,10,2,12,1,15,18,17,19,16,11,20,21,30,34,33,35,29,32,36,37,31/E:(5,6)(33,34)/F:23,24,22,25,26,27,5,7,6,4,3,13,8,14,28,9,10,2,12,1,15,18,17,19,16,11,20,21,30,34,33,35,32,29,36,37,31/E:(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;;;;s13;s2s13;s11;s16;s17;s18;s19;s1s14;s2;s9;s10;s12;s21;s21;s8;d11;d12;s16s20;s11;s17;s18;s19;s12s28;s15s20;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;s34;s35;/rC:1.8686,5.0865,0;2.2033,4.1442,0;2.5162,5.8485,0;2.1802,6.7903,0;3.1394,9.2561,0;4.1231,9.0762,0;2.4918,8.4941,0;5.7544,9.6582,0;2.8278,7.5523,0;4.7707,9.8381,0;-2.5903,1.1954,0;8.0334,11.0022,0;.5699,3.5588,0;.2251,4.503,0;1.5589,3.3794,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8795,5.2659,0;3.1872,3.9657,0;3.8115,7.3724,0;4.4347,10.7799,0;8.681,11.7641,0;1.228,6.2032,0;-.6282,6.1543,0;6.4021,10.4201,0;-3.2346,1.9602,0;8.3694,10.0603,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;7.0497,11.1821,0;1.2132,2.441,0;3.0081,5.7585,0;1.6883,6.8803,0;2.9714,9.727,0;4.2911,8.6052,0;1.9999,8.5841,0;5.9224,9.1873,0;.0774,3.4724,0;.5684,3.0588,0;-.0936,4.8882,0;-.2086,4.2542,0;1.9912,3.1281,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2764,4.4577,0;3.098,3.4737,0;3.6792,3.8765,0;3.7216,6.8805,0;3.9015,7.8642,0;4.3033,7.2824,0;4.9056,10.948,0;3.9638,10.6119,0;4.2667,11.2509,0;9.062,11.4403,0;8.3001,12.088,0;9.0049,12.1451,0;1.6966,6.029,0;.7593,6.3775,0;1.4022,6.6719,0;-.3744,6.5851,0;-.8821,5.7235,0;-1.059,6.4081,0;6.783,10.0963,0;6.0211,10.744,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI183630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183630.sdf