CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17058_t0 (6107)

Formula C₂₇H₄₂O₆

MW 462.63

InChIKey GDSSFVCRVUQMRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.9473

PSA 115.06

MR 127.576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.8518

PM7_Total_Energy_ev -5656.86911

PM7_Electronic_Energy_ev -56799.36468

PM7_Dipole_Debye 2.47928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 453.14

PM7_COSMO_Volue_cubic_ang 590.61

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 9.449

PM7_Global_Hardness_ev 4.7245

PM7_Global_Softness_ev 0.21166260979997883

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -1.181125

PM7_Electrophilicity_ev 3.0365215631283733

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

SMILES C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CC(C(=O)CC4C1=O)O)C

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

InChI 1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3

InChI_3D 1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1

AuxInfo 1/0/N:20,21,22,19,18,6,7,23,24,9,8,1,5,10,25,14,11,2,12,26,3,4,13,27,17,16,15,32,28,29,30,33,31/E:(2,3)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s6;;s2s6;s3s5;s4s10;s7;s2s8;s9s14s15;s10s11s12;s16;s17;;;;;s23;s14s20;s23s25;s21s22s24;d3;d4;s13;s15;s26;s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s26;s30;s31;s32;s33;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;;.8679,-.4977,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;0,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;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;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.8653,-.5013,0;-.9845,.83,0;4.605,.5421,0;4.211,5.7751,0;6.5048,7.7085,0;3.9075,-.2483,0;1.1888,-.8812,0;.5468,-.881,0;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;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;2.1698,.2505,0;-.1728,1.4748,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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;3.7085,4.0437,0;5.1777,4.6282,0;-1.3066,1.2124,0;5.0878,.4119,0;4.3809,6.2453,0;6.6748,8.1788,0;

Duplicates ChEBI17058_t0;ChEBI182760_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17058_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17058_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17058_t0.sdf

Formula	C₂₇H₄₂O₆
MW	462.63
InChIKey	GDSSFVCRVUQMRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.9473
PSA	115.06
MR	127.576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.8518
PM7_Total_Energy_ev	-5656.86911
PM7_Electronic_Energy_ev	-56799.36468
PM7_Dipole_Debye	2.47928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	453.14
PM7_COSMO_Volue_cubic_ang	590.61
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	9.449
PM7_Global_Hardness_ev	4.7245
PM7_Global_Softness_ev	0.21166260979997883
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-1.181125
PM7_Electrophilicity_ev	3.0365215631283733
OPENEYE_Name	(2~{S},5~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(1~{S},2~{R})-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
SMILES	C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CC(C(=O)CC4C1=O)O)C
Canonical_SMILES	O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)C(=O)C2)O)C)CCC(O)(C)C
InChI	1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3
InChI_3D	1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1
AuxInfo	1/0/N:20,21,22,19,18,6,7,23,24,9,8,1,5,10,25,14,11,2,12,26,3,4,13,27,17,16,15,32,28,29,30,33,31/E:(2,3)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s6;;s2s6;s3s5;s4s10;s7;s2s8;s9s14s15;s10s11s12;s16;s17;;;;;s23;s14s20;s23s25;s21s22s24;d3;d4;s13;s15;s26;s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s26;s30;s31;s32;s33;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;;.8679,-.4977,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;0,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;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;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.8653,-.5013,0;-.9845,.83,0;4.605,.5421,0;4.211,5.7751,0;6.5048,7.7085,0;3.9075,-.2483,0;1.1888,-.8812,0;.5468,-.881,0;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;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;2.1698,.2505,0;-.1728,1.4748,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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;3.7085,4.0437,0;5.1777,4.6282,0;-1.3066,1.2124,0;5.0878,.4119,0;4.3809,6.2453,0;6.6748,8.1788,0;
Duplicates	ChEBI17058_t0;ChEBI182760_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17058_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17058_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17058_t0.sdf