CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191170 (105032)

Formula C₂₇H₄₄O₈

MW 496.64

InChIKey WSBAGDDNVWTLOM-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 11

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 -0.16

logP 0.8248

PSA 158.68

MR 130.9

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.23414

PM7_Total_Energy_ev -6274.3438

PM7_Electronic_Energy_ev -64664.38852

PM7_Dipole_Debye 7.16715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 468.34

PM7_COSMO_Volue_cubic_ang 617.94

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 9.453

PM7_Global_Hardness_ev 4.7265

PM7_Global_Softness_ev 0.21157304559399132

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -1.181625

PM7_Electrophilicity_ev 2.8687248757008357

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

SMILES C1=C2C(C(CC3(C2(CCC3C(C)(C(CCC(C)(C)O)O)O)O)C)O)C4(CC(C(CC4C1=O)O)O)C

Canonical_SMILES O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CCC(O)(C)C)O)(O)C

InChI 1/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3

InChI_3D 1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,18,19,20,4,23,24,5,6,1,8,7,10,2,3,12,14,13,11,25,9,27,16,17,26,15,28,29,31,30,33,35,34,32/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s2;s3s6;s4;s6;s7s9;s8s12;s2s5;s8s9s10;s7s11s15;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;s10;s11;s12;s13;s14;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;6.0928,2.5162,0;6.0915,1.5061,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;2.5967,2.5196,0;0,1.0056,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;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;1.9981,4.1641,0;-1.7228,.6983,0;4.605,.5421,0;4.211,5.7751,0;3.3262,3.7215,0;7.7938,6.1793,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.1045,2.4317,0;-.1728,1.4748,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;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;6.0624,6.6817,0;6.7069,5.9171,0;5.1777,4.6282,0;-1.0876,-1.7334,0;1.5057,4.2509,0;-2.045,1.0807,0;5.0878,.4119,0;4.3809,6.2453,0;3.4141,3.2293,0;8.286,6.2672,0;

Duplicates ChEBI191170

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191170.sdf

Formula	C₂₇H₄₄O₈
MW	496.64
InChIKey	WSBAGDDNVWTLOM-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	11
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	-0.16
logP	0.8248
PSA	158.68
MR	130.9
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.23414
PM7_Total_Energy_ev	-6274.3438
PM7_Electronic_Energy_ev	-64664.38852
PM7_Dipole_Debye	7.16715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	468.34
PM7_COSMO_Volue_cubic_ang	617.94
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	9.453
PM7_Global_Hardness_ev	4.7265
PM7_Global_Softness_ev	0.21157304559399132
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-1.181625
PM7_Electrophilicity_ev	2.8687248757008357
OPENEYE_Name	(2~{S},3~{R},5~{R},9~{R},10~{R},11~{R},13~{R},14~{S},17~{S})-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1~{R},2~{R})-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(C(CC3(C2(CCC3C(C)(C(CCC(C)(C)O)O)O)O)C)O)C4(CC(C(CC4C1=O)O)O)C
Canonical_SMILES	O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CCC(O)(C)C)O)(O)C
InChI	1/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3
InChI_3D	1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,18,19,20,4,23,24,5,6,1,8,7,10,2,3,12,14,13,11,25,9,27,16,17,26,15,28,29,31,30,33,35,34,32/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s2;s3s6;s4;s6;s7s9;s8s12;s2s5;s8s9s10;s7s11s15;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;s10;s11;s12;s13;s14;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;6.0928,2.5162,0;6.0915,1.5061,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;2.5967,2.5196,0;0,1.0056,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;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;1.9981,4.1641,0;-1.7228,.6983,0;4.605,.5421,0;4.211,5.7751,0;3.3262,3.7215,0;7.7938,6.1793,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.1045,2.4317,0;-.1728,1.4748,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;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;6.0624,6.6817,0;6.7069,5.9171,0;5.1777,4.6282,0;-1.0876,-1.7334,0;1.5057,4.2509,0;-2.045,1.0807,0;5.0878,.4119,0;4.3809,6.2453,0;3.4141,3.2293,0;8.286,6.2672,0;
Duplicates	ChEBI191170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191170.sdf