CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185687 (100287)

Formula C₂₇H₄₈O₆

MW 468.67

InChIKey UWPWCNUBZQKCGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.9241

PSA 118.22

MR 131.05

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.41884

PM7_Total_Energy_ev -5738.21171

PM7_Electronic_Energy_ev -59909.47358

PM7_Dipole_Debye 6.94643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev 0.549

PM7_COSMO_Area_square_ang 471.04

PM7_COSMO_Volue_cubic_ang 617.37

PM7_Electron_Affinity_ev -0.549

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 10.402

PM7_Global_Hardness_ev 5.201

PM7_Global_Softness_ev 0.19227071716977504

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.30025

PM7_Electrophilicity_ev 2.0804752932128436

OPENEYE_Name (2~{S},4~{R},4~{a}~{R},6~{S},7~{S},8~{a}~{S})-2-[(1~{S},2~{R},3~{R})-3-[(1~{R})-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methyl-cyclopentyl]-4,6,7-trihydroxy-8~{a}-(hydroxymethyl)decalin-1-one

SMILES C1(=O)C(CC(C2C1(CC(C(C2)O)O)CO)O)C3CCC(C3(C)CCO)C(C)CCCC(C)C

Canonical_SMILES OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1C[C@@H](O)[C@H]2[C@](C1=O)(CO)C[C@@H]([C@H](C2)O)O)[C@@H](CCCC(C)C)C

InChI 1/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3

InChI_3D 1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1

AuxInfo 1/0/N:18,19,17,16,22,24,23,3,2,21,25,4,5,6,20,27,26,7,10,8,9,11,12,13,1,15,14,33,32,29,30,31,28/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s4;s2s7;s5;s3;s4s9;s5;s6s12;s1s6s9;s8s10;s15;;;;s14;s15;;s22;s22;s21;s10s17s23;s18s19s24;d1;s11;s12;s13;s20;s25;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;/rC:.8679,-1.5035,0;-1.4967,-2.2148,0;-2.1921,-2.9357,0;;2.6012,.5067,0;2.6038,-1.5046,0;0,-1.0057,0;-.5954,-2.6513,0;1.7358,0,0;-1.7184,-3.8214,0;.8679,.5078,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7371,-1.0057,0;-.7345,-3.6416,0;.265,-3.6744,0;-2.9606,-5.4087,0;-7.4198,-5.0692,0;-7.9676,-6.373,0;1.7352,-2.7557,0;-.6051,-5.3868,0;-5.1902,-5.2389,0;-4.2644,-4.8609,0;-6.116,-5.617,0;-.5312,-6.3841,0;-3.3386,-4.4829,0;-7.0418,-5.995,0;.8676,-2.5035,0;-.2596,1.8462,0;4.0722,1.6466,0;5.1981,-.699,0;1.7341,-3.7557,0;-.4573,-7.3813,0;-1.8911,-1.9075,0;-1.2326,-1.7903,0;-2.6062,-3.216,0;-2.514,-2.553,0;-.4922,-.0878,0;-.1728,.4692,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;-.4925,-.9193,0;-.1101,-2.7718,0;2.1697,-.2484,0;-1.5782,-4.3013,0;1.19,.8902,0;3.966,-.0843,0;3.6455,-1.4734,0;.2814,-3.1746,0;.7647,-3.6907,0;.2486,-4.1741,0;-2.4977,-5.2197,0;-2.7716,-5.8716,0;-3.4235,-5.5977,0;-6.9569,-4.8802,0;-7.8827,-5.2582,0;-7.6088,-4.6063,0;-8.1566,-5.9101,0;-7.7786,-6.8359,0;-8.4305,-6.562,0;2.2352,-2.7562,0;1.2352,-2.7551,0;-.1065,-5.3499,0;-1.1037,-5.4238,0;-5.0012,-5.7018,0;-5.3792,-4.776,0;-4.0754,-5.3238,0;-4.4534,-4.398,0;-6.305,-5.1541,0;-5.927,-6.0799,0;-.0326,-6.3471,0;-1.0298,-6.421,0;-3.5276,-4.02,0;-6.8528,-6.4579,0;-.0895,2.3164,0;4.5646,1.7334,0;5.5196,-1.0819,0;2.1668,-4.0062,0;-.007,-7.5987,0;

Duplicates ChEBI185687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185687.sdf

Formula	C₂₇H₄₈O₆
MW	468.67
InChIKey	UWPWCNUBZQKCGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.9241
PSA	118.22
MR	131.05
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.41884
PM7_Total_Energy_ev	-5738.21171
PM7_Electronic_Energy_ev	-59909.47358
PM7_Dipole_Debye	6.94643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	0.549
PM7_COSMO_Area_square_ang	471.04
PM7_COSMO_Volue_cubic_ang	617.37
PM7_Electron_Affinity_ev	-0.549
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	10.402
PM7_Global_Hardness_ev	5.201
PM7_Global_Softness_ev	0.19227071716977504
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.30025
PM7_Electrophilicity_ev	2.0804752932128436
OPENEYE_Name	(2~{S},4~{R},4~{a}~{R},6~{S},7~{S},8~{a}~{S})-2-[(1~{S},2~{R},3~{R})-3-[(1~{R})-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methyl-cyclopentyl]-4,6,7-trihydroxy-8~{a}-(hydroxymethyl)decalin-1-one
SMILES	C1(=O)C(CC(C2C1(CC(C(C2)O)O)CO)O)C3CCC(C3(C)CCO)C(C)CCCC(C)C
Canonical_SMILES	OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1C[C@@H](O)[C@H]2[C@](C1=O)(CO)C[C@@H]([C@H](C2)O)O)[C@@H](CCCC(C)C)C
InChI	1/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3
InChI_3D	1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
AuxInfo	1/0/N:18,19,17,16,22,24,23,3,2,21,25,4,5,6,20,27,26,7,10,8,9,11,12,13,1,15,14,33,32,29,30,31,28/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s4;s2s7;s5;s3;s4s9;s5;s6s12;s1s6s9;s8s10;s15;;;;s14;s15;;s22;s22;s21;s10s17s23;s18s19s24;d1;s11;s12;s13;s20;s25;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;/rC:.8679,-1.5035,0;-1.4967,-2.2148,0;-2.1921,-2.9357,0;;2.6012,.5067,0;2.6038,-1.5046,0;0,-1.0057,0;-.5954,-2.6513,0;1.7358,0,0;-1.7184,-3.8214,0;.8679,.5078,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7371,-1.0057,0;-.7345,-3.6416,0;.265,-3.6744,0;-2.9606,-5.4087,0;-7.4198,-5.0692,0;-7.9676,-6.373,0;1.7352,-2.7557,0;-.6051,-5.3868,0;-5.1902,-5.2389,0;-4.2644,-4.8609,0;-6.116,-5.617,0;-.5312,-6.3841,0;-3.3386,-4.4829,0;-7.0418,-5.995,0;.8676,-2.5035,0;-.2596,1.8462,0;4.0722,1.6466,0;5.1981,-.699,0;1.7341,-3.7557,0;-.4573,-7.3813,0;-1.8911,-1.9075,0;-1.2326,-1.7903,0;-2.6062,-3.216,0;-2.514,-2.553,0;-.4922,-.0878,0;-.1728,.4692,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;-.4925,-.9193,0;-.1101,-2.7718,0;2.1697,-.2484,0;-1.5782,-4.3013,0;1.19,.8902,0;3.966,-.0843,0;3.6455,-1.4734,0;.2814,-3.1746,0;.7647,-3.6907,0;.2486,-4.1741,0;-2.4977,-5.2197,0;-2.7716,-5.8716,0;-3.4235,-5.5977,0;-6.9569,-4.8802,0;-7.8827,-5.2582,0;-7.6088,-4.6063,0;-8.1566,-5.9101,0;-7.7786,-6.8359,0;-8.4305,-6.562,0;2.2352,-2.7562,0;1.2352,-2.7551,0;-.1065,-5.3499,0;-1.1037,-5.4238,0;-5.0012,-5.7018,0;-5.3792,-4.776,0;-4.0754,-5.3238,0;-4.4534,-4.398,0;-6.305,-5.1541,0;-5.927,-6.0799,0;-.0326,-6.3471,0;-1.0298,-6.421,0;-3.5276,-4.02,0;-6.8528,-6.4579,0;-.0895,2.3164,0;4.5646,1.7334,0;5.5196,-1.0819,0;2.1668,-4.0062,0;-.007,-7.5987,0;
Duplicates	ChEBI185687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185687.sdf