CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182147_s0 (97389)

Formula C₂₆H₄₂O₉

MW 498.61

InChIKey ANXMAYKAWZAHMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.07

logP -0.1731

PSA 160.07

MR 125.911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.33757

PM7_Total_Energy_ev -6418.64286

PM7_Electronic_Energy_ev -66883.62659

PM7_Dipole_Debye 2.27635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev 1.184

PM7_COSMO_Area_square_ang 448.79

PM7_COSMO_Volue_cubic_ang 598.85

PM7_Electron_Affinity_ev -1.184

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 10.746

PM7_Global_Hardness_ev 5.373

PM7_Global_Softness_ev 0.18611576400521124

PM7_Chemical_Potential_ev -4.189

PM7_Electronigativity_ev 4.189

PM7_Back_Donation_Energy_ev -1.34325

PM7_Electrophilicity_ev 1.6329537502326448

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[[(1~{R},3~{S},4~{R},6~{S},8~{R},10~{S},13~{R},14~{R})-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylene-6-tetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecanyl]oxy]tetrahydropyran-3,4,5-triol

SMILES C1(=C)C2CCC3CC2(CC(C4(C1CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)CC3(C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2C[C@H]3[C@](C2(C)C)(O)[C@@H](O)C[C@]24[C@@H](C3=C)CC[C@H](C2)[C@](C4)(C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3

InChI_3D 1S/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22-,24-,25-,26+/m1/s1

AuxInfo 1/0/N:2,23,24,25,4,3,5,6,7,26,8,1,11,9,10,17,13,12,15,14,16,18,21,22,19,20,34,28,30,29,31,33,32,27,35/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;s1s3;s1s5;s4s6;s5;s7;;s14;s14;s15;s16;s6s7s8s9;s10s13;s12s20;s8s11;s21;s21;s22;s17;s17s18;s13;s14;s15;s16;s20;s22;s26;s12s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s29;s30;s31;s32;s33;s34;/rC:4.1712,3.4796,0;4.4371,2.5155,0;5.8206,3.6746,0;6.6706,4.2027,0;2.4676,2.9318,0;5.7292,4.5756,0;4.0806,5.7534,0;5.2373,6.1091,0;4.9382,4.1452,0;3.1742,3.6575,0;6.636,5.2074,0;1.5589,3.3794,0;3.1014,5.4864,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8997,5.1529,0;2.7023,4.5538,0;1.704,4.382,0;6.2421,6.1388,0;-.0447,4.4502,0;1.589,6.1282,0;6.0897,7.1271,0;-1.4725,3.1448,0;0,2.0104,0;3.0268,7.2348,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.2603,3.6568,0;7.9256,6.6166,0;-1.8182,4.0831,0;1.2132,2.441,0;4.9209,2.3896,0;4.0861,2.1594,0;6.1544,3.3023,0;5.5121,3.2811,0;7.1598,4.3061,0;6.857,3.7388,0;2.8603,2.6224,0;2.2009,2.5089,0;6.0614,4.2019,0;5.3972,4.2017,0;3.8452,6.1945,0;4.4584,6.0809,0;4.7489,6.2165,0;5.2839,6.607,0;4.4795,4.344,0;3.4693,4.0611,0;7.1242,5.3152,0;1.0743,3.5023,0;2.6096,5.5763,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.0642,3.9505,0;-.0252,4.9498,0;-.5443,4.4697,0;1.0901,6.0954,0;2.088,6.161,0;1.5562,6.6271,0;5.5956,7.0509,0;6.5839,7.2033,0;6.0135,7.6213,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.5835,7.4661,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.7614,3.624,0;8.2844,6.2683,0;-2.311,4.168,0;

Duplicates ChEBI182147_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182147_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182147_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182147_s0.sdf

Formula	C₂₆H₄₂O₉
MW	498.61
InChIKey	ANXMAYKAWZAHMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.07
logP	-0.1731
PSA	160.07
MR	125.911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.33757
PM7_Total_Energy_ev	-6418.64286
PM7_Electronic_Energy_ev	-66883.62659
PM7_Dipole_Debye	2.27635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	1.184
PM7_COSMO_Area_square_ang	448.79
PM7_COSMO_Volue_cubic_ang	598.85
PM7_Electron_Affinity_ev	-1.184
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	10.746
PM7_Global_Hardness_ev	5.373
PM7_Global_Softness_ev	0.18611576400521124
PM7_Chemical_Potential_ev	-4.189
PM7_Electronigativity_ev	4.189
PM7_Back_Donation_Energy_ev	-1.34325
PM7_Electrophilicity_ev	1.6329537502326448
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[[(1~{R},3~{S},4~{R},6~{S},8~{R},10~{S},13~{R},14~{R})-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylene-6-tetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecanyl]oxy]tetrahydropyran-3,4,5-triol
SMILES	C1(=C)C2CCC3CC2(CC(C4(C1CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)CC3(C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2C[C@H]3[C@](C2(C)C)(O)[C@@H](O)C[C@]24[C@@H](C3=C)CC[C@H](C2)[C@](C4)(C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3
InChI_3D	1S/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22-,24-,25-,26+/m1/s1
AuxInfo	1/0/N:2,23,24,25,4,3,5,6,7,26,8,1,11,9,10,17,13,12,15,14,16,18,21,22,19,20,34,28,30,29,31,33,32,27,35/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;s1s3;s1s5;s4s6;s5;s7;;s14;s14;s15;s16;s6s7s8s9;s10s13;s12s20;s8s11;s21;s21;s22;s17;s17s18;s13;s14;s15;s16;s20;s22;s26;s12s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s29;s30;s31;s32;s33;s34;/rC:4.1712,3.4796,0;4.4371,2.5155,0;5.8206,3.6746,0;6.6706,4.2027,0;2.4676,2.9318,0;5.7292,4.5756,0;4.0806,5.7534,0;5.2373,6.1091,0;4.9382,4.1452,0;3.1742,3.6575,0;6.636,5.2074,0;1.5589,3.3794,0;3.1014,5.4864,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8997,5.1529,0;2.7023,4.5538,0;1.704,4.382,0;6.2421,6.1388,0;-.0447,4.4502,0;1.589,6.1282,0;6.0897,7.1271,0;-1.4725,3.1448,0;0,2.0104,0;3.0268,7.2348,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.2603,3.6568,0;7.9256,6.6166,0;-1.8182,4.0831,0;1.2132,2.441,0;4.9209,2.3896,0;4.0861,2.1594,0;6.1544,3.3023,0;5.5121,3.2811,0;7.1598,4.3061,0;6.857,3.7388,0;2.8603,2.6224,0;2.2009,2.5089,0;6.0614,4.2019,0;5.3972,4.2017,0;3.8452,6.1945,0;4.4584,6.0809,0;4.7489,6.2165,0;5.2839,6.607,0;4.4795,4.344,0;3.4693,4.0611,0;7.1242,5.3152,0;1.0743,3.5023,0;2.6096,5.5763,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.0642,3.9505,0;-.0252,4.9498,0;-.5443,4.4697,0;1.0901,6.0954,0;2.088,6.161,0;1.5562,6.6271,0;5.5956,7.0509,0;6.5839,7.2033,0;6.0135,7.6213,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.5835,7.4661,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.7614,3.624,0;8.2844,6.2683,0;-2.311,4.168,0;
Duplicates	ChEBI182147_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182147_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182147_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182147_s0.sdf