CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194356 (107604)

Formula C₂₈H₄₄O₉

MW 524.65

InChIKey DKDHCPURWYANFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.18

logP 1.5946

PSA 145.91

MR 136.05

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.49728

PM7_Total_Energy_ev -6691.08163

PM7_Electronic_Energy_ev -71967.58059

PM7_Dipole_Debye 2.96825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev 0.56

PM7_COSMO_Area_square_ang 483.48

PM7_COSMO_Volue_cubic_ang 652.24

PM7_Electron_Affinity_ev -0.56

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -4.119

PM7_Electronigativity_ev 4.119

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 1.8130114340671084

OPENEYE_Name [(3~{a}~{R},5~{a}~{R},6~{S},9~{R},10~{a}~{R})-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]inden-9-yl] acetate

SMILES C1=C(C(CC2C3=C(CCC3(CCC2(C1OC4C(C(C(C(O4)CO)O)O)O)C)C)C(C)C)OC(=O)C)CO

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2C=C(CO)[C@@H](C[C@H]3[C@@]2(C)CC[C@@]2(C3=C(CC2)C(C)C)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C28H44O9/c1-14(2)17-6-7-27(4)8-9-28(5)18(22(17)27)11-19(35-15(3)31)16(12-29)10-21(28)37-26-25(34)24(33)23(32)20(13-30)36-26/h10,14,18-21,23-26,29-30,32-34H,6-9,11-13H2,1-5H3

InChI_3D 1S/C28H44O9/c1-14(2)17-6-7-27(4)8-9-28(5)18(22(17)27)11-19(35-15(3)31)16(12-29)10-21(28)37-26-25(34)24(33)23(32)20(13-30)36-26/h10,14,18-21,23-26,29-30,32-34H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23-,24+,25-,26+,27-,28-/m1/s1

AuxInfo 1/0/N:24,25,21,22,23,6,7,8,9,1,10,26,27,28,5,3,4,12,13,17,11,2,15,14,16,18,19,20,34,35,29,32,31,33,36,30,37/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4;s6;;s8;;s1;s2s10;s3s10;;s14;s14;s15;s16;s2s7s8;s9s11s12;s5;s19;s20;;;s3;s17;s4s24s25;d5;s17s18;s14;s15;s16;s26;s27;s5s13;s11s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s32;s33;s34;s35;/rC:2.3968,2.8335,0;1.9389,6.0403,0;3.346,3.1483,0;2.4973,6.8699,0;5.9108,5.029,0;1.8808,7.6572,0;.9414,7.3142,0;.2588,5.6195,0;.5017,4.6494,0;3.1736,4.942,0;1.5589,3.3794,0;2.1819,5.0702,0;3.6917,4.0866,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9774,6.3149,0;1.4633,4.3748,0;6.6294,5.7244,0;-.6459,6.9687,0;1.2203,5.3448,0;4.2102,7.9321,0;5.2455,6.9687,0;4.0414,2.4297,0;-1.4725,3.1448,0;4.2461,6.9328,0;6.1538,4.0589,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.7368,1.7111,0;-1.8182,4.0831,0;4.9493,5.3036,0;1.2132,2.441,0;2.3327,2.3377,0;1.6611,8.1064,0;2.3045,7.9226,0;.4464,7.2441,0;.82,7.7992,0;-.1978,5.4156,0;-.0213,6.0337,0;.45,4.1521,0;.003,4.614,0;3.1258,5.4397,0;3.6482,5.0993,0;1.0631,3.4435,0;2.3393,4.5956,0;4.1106,3.8137,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.9771,5.3651,0;6.2817,6.0837,0;6.9887,6.0721,0;-.8327,6.5049,0;-.4591,7.4325,0;-1.1097,7.1555,0;.7353,5.2234,0;1.7054,5.4663,0;1.0989,5.8299,0;3.7105,7.9142,0;4.7099,7.9501,0;4.1922,8.4318,0;5.2275,7.4684,0;5.2635,6.4691,0;5.7452,6.9867,0;4.4007,2.7774,0;3.6821,2.082,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.2641,6.4331,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.2218,1.8325,0;-2.311,4.168,0;

Duplicates ChEBI194356

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194356.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194356.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194356.sdf

Formula	C₂₈H₄₄O₉
MW	524.65
InChIKey	DKDHCPURWYANFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.18
logP	1.5946
PSA	145.91
MR	136.05
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.49728
PM7_Total_Energy_ev	-6691.08163
PM7_Electronic_Energy_ev	-71967.58059
PM7_Dipole_Debye	2.96825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	0.56
PM7_COSMO_Area_square_ang	483.48
PM7_COSMO_Volue_cubic_ang	652.24
PM7_Electron_Affinity_ev	-0.56
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-4.119
PM7_Electronigativity_ev	4.119
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	1.8130114340671084
OPENEYE_Name	[(3~{a}~{R},5~{a}~{R},6~{S},9~{R},10~{a}~{R})-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]inden-9-yl] acetate
SMILES	C1=C(C(CC2C3=C(CCC3(CCC2(C1OC4C(C(C(C(O4)CO)O)O)O)C)C)C(C)C)OC(=O)C)CO
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2C=C(CO)[C@@H](C[C@H]3[C@@]2(C)CC[C@@]2(C3=C(CC2)C(C)C)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H44O9/c1-14(2)17-6-7-27(4)8-9-28(5)18(22(17)27)11-19(35-15(3)31)16(12-29)10-21(28)37-26-25(34)24(33)23(32)20(13-30)36-26/h10,14,18-21,23-26,29-30,32-34H,6-9,11-13H2,1-5H3
InChI_3D	1S/C28H44O9/c1-14(2)17-6-7-27(4)8-9-28(5)18(22(17)27)11-19(35-15(3)31)16(12-29)10-21(28)37-26-25(34)24(33)23(32)20(13-30)36-26/h10,14,18-21,23-26,29-30,32-34H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23-,24+,25-,26+,27-,28-/m1/s1
AuxInfo	1/0/N:24,25,21,22,23,6,7,8,9,1,10,26,27,28,5,3,4,12,13,17,11,2,15,14,16,18,19,20,34,35,29,32,31,33,36,30,37/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4;s6;;s8;;s1;s2s10;s3s10;;s14;s14;s15;s16;s2s7s8;s9s11s12;s5;s19;s20;;;s3;s17;s4s24s25;d5;s17s18;s14;s15;s16;s26;s27;s5s13;s11s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s32;s33;s34;s35;/rC:2.3968,2.8335,0;1.9389,6.0403,0;3.346,3.1483,0;2.4973,6.8699,0;5.9108,5.029,0;1.8808,7.6572,0;.9414,7.3142,0;.2588,5.6195,0;.5017,4.6494,0;3.1736,4.942,0;1.5589,3.3794,0;2.1819,5.0702,0;3.6917,4.0866,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9774,6.3149,0;1.4633,4.3748,0;6.6294,5.7244,0;-.6459,6.9687,0;1.2203,5.3448,0;4.2102,7.9321,0;5.2455,6.9687,0;4.0414,2.4297,0;-1.4725,3.1448,0;4.2461,6.9328,0;6.1538,4.0589,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.7368,1.7111,0;-1.8182,4.0831,0;4.9493,5.3036,0;1.2132,2.441,0;2.3327,2.3377,0;1.6611,8.1064,0;2.3045,7.9226,0;.4464,7.2441,0;.82,7.7992,0;-.1978,5.4156,0;-.0213,6.0337,0;.45,4.1521,0;.003,4.614,0;3.1258,5.4397,0;3.6482,5.0993,0;1.0631,3.4435,0;2.3393,4.5956,0;4.1106,3.8137,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.9771,5.3651,0;6.2817,6.0837,0;6.9887,6.0721,0;-.8327,6.5049,0;-.4591,7.4325,0;-1.1097,7.1555,0;.7353,5.2234,0;1.7054,5.4663,0;1.0989,5.8299,0;3.7105,7.9142,0;4.7099,7.9501,0;4.1922,8.4318,0;5.2275,7.4684,0;5.2635,6.4691,0;5.7452,6.9867,0;4.4007,2.7774,0;3.6821,2.082,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.2641,6.4331,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.2218,1.8325,0;-2.311,4.168,0;
Duplicates	ChEBI194356
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194356.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194356.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194356.sdf