CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194357 (107605)

Formula C₂₇H₄₂O₈

MW 494.62

InChIKey BNEKFVWNEHVFNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.2337

PSA 125.68

MR 130.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.97033

PM7_Total_Energy_ev -6245.89707

PM7_Electronic_Energy_ev -65528.75781

PM7_Dipole_Debye 5.43701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.622

PM7_COSMO_Area_square_ang 464.6

PM7_COSMO_Volue_cubic_ang 618.28

PM7_Electron_Affinity_ev -0.622

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -4.0155

PM7_Electronigativity_ev 4.0155

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 1.7384625606469002

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~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-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(CO4)O)O)O)C)C)C(C)C)OC(=O)C)CO

Canonical_SMILES OCC1=C[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C

InChI 1/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3

InChI_3D 1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1

AuxInfo 1/0/N:24,25,21,22,23,6,7,8,9,1,10,26,11,27,5,3,4,13,15,14,12,2,16,17,18,19,20,33,28,30,31,32,29,34,35/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4;s6;;s8;;;s1;s2s10;s3s10;s11;s15;s16;s17;s2s7s8;s9s12s13;s5;s19;s20;;;s3;s4s24s25;d5;s11s18;s15;s16;s17;s26;s5s14;s12s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s30;s31;s32;s33;/rC:.5672,3.5076,0;2.9961,5.6508,0;.0491,4.363,0;3.1095,6.6443,0;-.6107,6.7116,0;4.0895,6.8435,0;4.5817,5.973,0;4.0016,4.2405,0;3.1874,3.6599,0;1.344,5.6161,0;-.8675,1.5027,0;1.5589,3.3794,0;2.1819,5.0702,0;.3948,5.3013,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.906,5.2359,0;2.2775,4.0748,0;-.7064,7.707,0;5.5655,4.6803,0;1.3392,4.4205,0;2.4952,8.564,0;1.0824,8.5026,0;-.9463,4.2673,0;1.8195,7.8268,0;-1.4249,6.131,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.9417,4.1717,0;.2992,6.2967,0;1.2132,2.441,0;.2943,3.0887,0;4.548,7.0428,0;3.9392,7.3204,0;4.913,5.5985,0;4.9888,6.2633,0;4.2168,3.7891,0;4.4835,4.374,0;2.9041,3.2479,0;3.544,3.3094,0;1.7033,5.9638,0;1.085,6.0437,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.9779,3.1065,0;2.6368,4.8628,0;-.101,5.3654,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.2041,7.6592,0;-.2087,7.7548,0;-.7542,8.2047,0;5.7242,5.1544,0;5.4067,4.2061,0;6.0396,4.5215,0;1.1663,3.9513,0;1.5121,4.8897,0;.87,4.5934,0;2.1267,8.9019,0;2.8638,8.2261,0;2.8331,8.9326,0;1.4202,8.8711,0;.7445,8.134,0;.7138,8.8404,0;-.9941,4.765,0;-.8985,3.7696,0;1.4816,7.4583,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-2.232,4.5788,0;

Duplicates ChEBI194357

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194357.sdf

Formula	C₂₇H₄₂O₈
MW	494.62
InChIKey	BNEKFVWNEHVFNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.2337
PSA	125.68
MR	130.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.97033
PM7_Total_Energy_ev	-6245.89707
PM7_Electronic_Energy_ev	-65528.75781
PM7_Dipole_Debye	5.43701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.622
PM7_COSMO_Area_square_ang	464.6
PM7_COSMO_Volue_cubic_ang	618.28
PM7_Electron_Affinity_ev	-0.622
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-4.0155
PM7_Electronigativity_ev	4.0155
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	1.7384625606469002
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~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-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(CO4)O)O)O)C)C)C(C)C)OC(=O)C)CO
Canonical_SMILES	OCC1=C[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C
InChI	1/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3
InChI_3D	1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
AuxInfo	1/0/N:24,25,21,22,23,6,7,8,9,1,10,26,11,27,5,3,4,13,15,14,12,2,16,17,18,19,20,33,28,30,31,32,29,34,35/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4;s6;;s8;;;s1;s2s10;s3s10;s11;s15;s16;s17;s2s7s8;s9s12s13;s5;s19;s20;;;s3;s4s24s25;d5;s11s18;s15;s16;s17;s26;s5s14;s12s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s30;s31;s32;s33;/rC:.5672,3.5076,0;2.9961,5.6508,0;.0491,4.363,0;3.1095,6.6443,0;-.6107,6.7116,0;4.0895,6.8435,0;4.5817,5.973,0;4.0016,4.2405,0;3.1874,3.6599,0;1.344,5.6161,0;-.8675,1.5027,0;1.5589,3.3794,0;2.1819,5.0702,0;.3948,5.3013,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.906,5.2359,0;2.2775,4.0748,0;-.7064,7.707,0;5.5655,4.6803,0;1.3392,4.4205,0;2.4952,8.564,0;1.0824,8.5026,0;-.9463,4.2673,0;1.8195,7.8268,0;-1.4249,6.131,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.9417,4.1717,0;.2992,6.2967,0;1.2132,2.441,0;.2943,3.0887,0;4.548,7.0428,0;3.9392,7.3204,0;4.913,5.5985,0;4.9888,6.2633,0;4.2168,3.7891,0;4.4835,4.374,0;2.9041,3.2479,0;3.544,3.3094,0;1.7033,5.9638,0;1.085,6.0437,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.9779,3.1065,0;2.6368,4.8628,0;-.101,5.3654,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.2041,7.6592,0;-.2087,7.7548,0;-.7542,8.2047,0;5.7242,5.1544,0;5.4067,4.2061,0;6.0396,4.5215,0;1.1663,3.9513,0;1.5121,4.8897,0;.87,4.5934,0;2.1267,8.9019,0;2.8638,8.2261,0;2.8331,8.9326,0;1.4202,8.8711,0;.7445,8.134,0;.7138,8.8404,0;-.9941,4.765,0;-.8985,3.7696,0;1.4816,7.4583,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-2.232,4.5788,0;
Duplicates	ChEBI194357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194357.sdf