CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20538 (7238)

Formula C₂₉H₄₆O₇

MW 506.68

InChIKey JYZWBQULDMOHQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.03

logP 3.454

PSA 124.29

MR 138.313

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.32176

PM7_Total_Energy_ev -6252.29116

PM7_Electronic_Energy_ev -64749.53898

PM7_Dipole_Debye 1.24926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 496.85

PM7_COSMO_Volue_cubic_ang 645.31

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.7952934029600085

OPENEYE_Name [(3~{S},5~{S},9~{R},10~{R},13~{R},14~{S},17~{S})-14-hydroxy-10,13-dimethyl-6-oxo-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-3-yl] acetate

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

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C)C

InChI 1/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3

InChI_3D 1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1

AuxInfo 1/0/N:19,23,24,20,21,22,7,5,6,25,26,10,9,8,11,1,4,15,12,2,13,3,14,27,29,17,18,28,16,31,30,33,35,34,32,36/E:(2,3)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s5;s7;;s2s5;s3s11;s6;s7s11;s2s8;s10s12s13;s9s14s16;s4;s17;s18;;;;;s25;s25;s14s22s27;s23s24s26;d3;d4;s16;s27;s28;s29;s4s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;s35;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;-2.3657,-.4645,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.6549,0;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;-2.0228,-1.4038,0;4.605,.5421,0;5.5,4.2458,0;3.3262,3.7215,0;7.7938,6.1793,0;-1.7237,.3022,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;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;5.9423,5.2726,0;5.2978,6.0373,0;6.0625,6.6817,0;6.7069,5.9171,0;4.5332,5.3928,0;5.0878,.4119,0;5.9922,4.3338,0;3.4142,3.2293,0;8.286,6.2672,0;

Duplicates ChEBI20538

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20538.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20538.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20538.sdf

Formula	C₂₉H₄₆O₇
MW	506.68
InChIKey	JYZWBQULDMOHQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.03
logP	3.454
PSA	124.29
MR	138.313
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.32176
PM7_Total_Energy_ev	-6252.29116
PM7_Electronic_Energy_ev	-64749.53898
PM7_Dipole_Debye	1.24926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	496.85
PM7_COSMO_Volue_cubic_ang	645.31
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.7952934029600085
OPENEYE_Name	[(3~{S},5~{S},9~{R},10~{R},13~{R},14~{S},17~{S})-14-hydroxy-10,13-dimethyl-6-oxo-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-3-yl] acetate
SMILES	C1=C2C(CCC3(C2(CCC3C(C)(C(CCC(C)(C)O)O)O)O)C)C4(CCC(CC4C1=O)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C)C
InChI	1/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3
InChI_3D	1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1
AuxInfo	1/0/N:19,23,24,20,21,22,7,5,6,25,26,10,9,8,11,1,4,15,12,2,13,3,14,27,29,17,18,28,16,31,30,33,35,34,32,36/E:(2,3)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s5;s7;;s2s5;s3s11;s6;s7s11;s2s8;s10s12s13;s9s14s16;s4;s17;s18;;;;;s25;s25;s14s22s27;s23s24s26;d3;d4;s16;s27;s28;s29;s4s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;s35;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;-2.3657,-.4645,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;-3.3507,-.2918,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.6549,0;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;-2.0228,-1.4038,0;4.605,.5421,0;5.5,4.2458,0;3.3262,3.7215,0;7.7938,6.1793,0;-1.7237,.3022,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;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;5.9423,5.2726,0;5.2978,6.0373,0;6.0625,6.6817,0;6.7069,5.9171,0;4.5332,5.3928,0;5.0878,.4119,0;5.9922,4.3338,0;3.4142,3.2293,0;8.286,6.2672,0;
Duplicates	ChEBI20538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20538.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20538.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20538.sdf