CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28485 (8243)

Formula C₂₇H₄₄O₈

MW 496.64

InChIKey GMFLGNRCCFYOKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 8

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.21

logP 0.9689

PSA 158.68

MR 130.938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.13007

PM7_Total_Energy_ev -6274.57568

PM7_Electronic_Energy_ev -64761.21901

PM7_Dipole_Debye 4.17616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 464.48

PM7_COSMO_Volue_cubic_ang 616.01

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 9.363

PM7_Global_Hardness_ev 4.6815

PM7_Global_Softness_ev 0.21360674997329915

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.170375

PM7_Electrophilicity_ev 2.8663441471750506

OPENEYE_Name (2~{S},3~{R},5~{S},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(1~{R},2~{R})-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

SMILES C1=C2C(CCC3(C2(CCC3C(C)(C(CCC(C)(C)O)O)O)O)C)C4(CC(C(CC4(C1=O)O)O)O)C

Canonical_SMILES O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C

InChI 1/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3

InChI_3D 1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,18,19,20,4,5,23,24,7,6,1,9,8,10,2,13,12,11,25,3,27,16,17,26,14,15,30,29,33,28,35,34,31,32/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s5;s8;s9s12;s2s6;s3s8;s7s11s14;s9s10s15;s16;s17;;;;;s23;s23;s11s20s25;s21s22s24;d3;s12;s13;s14;s15;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s35;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;.8716,.501,0;4.211,5.7751,0;3.3262,3.7215,0;6.5048,7.7085,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;6.7069,5.9171,0;6.0624,6.6817,0;5.1777,4.6282,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;.4383,.2515,0;4.3809,6.2453,0;3.4141,3.2293,0;6.6748,8.1788,0;

Duplicates ChEBI28485

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28485.sdf

Formula	C₂₇H₄₄O₈
MW	496.64
InChIKey	GMFLGNRCCFYOKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	8
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.21
logP	0.9689
PSA	158.68
MR	130.938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.13007
PM7_Total_Energy_ev	-6274.57568
PM7_Electronic_Energy_ev	-64761.21901
PM7_Dipole_Debye	4.17616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	464.48
PM7_COSMO_Volue_cubic_ang	616.01
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	9.363
PM7_Global_Hardness_ev	4.6815
PM7_Global_Softness_ev	0.21360674997329915
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.170375
PM7_Electrophilicity_ev	2.8663441471750506
OPENEYE_Name	(2~{S},3~{R},5~{S},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(1~{R},2~{R})-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(CCC3(C2(CCC3C(C)(C(CCC(C)(C)O)O)O)O)C)C4(CC(C(CC4(C1=O)O)O)O)C
Canonical_SMILES	O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
InChI	1/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3
InChI_3D	1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,18,19,20,4,5,23,24,7,6,1,9,8,10,2,13,12,11,25,3,27,16,17,26,14,15,30,29,33,28,35,34,31,32/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s5;s8;s9s12;s2s6;s3s8;s7s11s14;s9s10s15;s16;s17;;;;;s23;s23;s11s20s25;s21s22s24;d3;s12;s13;s14;s15;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s35;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;.8716,.501,0;4.211,5.7751,0;3.3262,3.7215,0;6.5048,7.7085,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;6.7069,5.9171,0;6.0624,6.6817,0;5.1777,4.6282,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;.4383,.2515,0;4.3809,6.2453,0;3.4141,3.2293,0;6.6748,8.1788,0;
Duplicates	ChEBI28485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28485.sdf