CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187595 (102005)

Formula C₂₈H₄₈O₉

MW 528.68

InChIKey YBHRKPRZIIWOHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 9

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -0.1

logP -0.165

PSA 182.07

MR 137.868

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.93067

PM7_Total_Energy_ev -6746.8485

PM7_Electronic_Energy_ev -72784.07301

PM7_Dipole_Debye 5.15845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev 0.731

PM7_COSMO_Area_square_ang 478.04

PM7_COSMO_Volue_cubic_ang 646.49

PM7_Electron_Affinity_ev -0.731

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 10.688

PM7_Global_Hardness_ev 5.344

PM7_Global_Softness_ev 0.18712574850299402

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.336

PM7_Electrophilicity_ev 1.9909963510479043

OPENEYE_Name (3~{S},4~{S},5~{R},6~{S},8~{S},9~{R},10~{R},13~{R},14~{R},15~{S},17~{R})-17-[(~{E},1~{R},4~{R},5~{R})-5,6-dihydroxy-1,4,5-trimethyl-hex-2-enyl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol

SMILES C(=CC(C)C(C)(CO)O)C(C1CC(C2(C1(CCC3C2(CC(C4(C3(CCC(C4O)O)C)O)O)O)C)O)O)C

Canonical_SMILES OC[C@@]([C@@H](/C=C/[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@]2([C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)O)O)C)C)(O)C

InChI 1/C28H48O9/c1-15(6-7-16(2)25(5,34)14-29)17-12-20(31)28(37)23(17,3)11-9-19-24(4)10-8-18(30)22(33)27(24,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3

InChI_3D 1S/C28H48O9/c1-15(6-7-16(2)25(5,34)14-29)17-12-20(31)28(37)23(17,3)11-9-19-24(4)10-8-18(30)22(33)27(24,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3/b7-6+/t15-,16-,17-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-,28+/m1/s1

AuxInfo 1/0/N:22,23,21,20,24,1,2,4,3,6,5,7,8,25,26,27,10,11,9,12,13,14,16,15,28,17,19,18,36,29,30,31,32,37,33,35,34/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;s3;s7;s4;s7;s8;s11;s6s9;s5s10;s8s9;s12s16s17;s13s14s15;s15;s16;;;;;s1s10s22;s2s23;s24s25s27;s11;s12;s13;s14;s17;s18;s19;s25;s28;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:5.3388,4.437,0;5.163,5.4214,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;3.4748,.0023,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0915,1.5061,0;2.6037,-.4989,0;.8679,-.4977,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;5.2831,6.8305,0;7.3367,5.9458,0;7.4568,7.3549,0;4.5742,3.7925,0;5.9276,6.0659,0;6.6922,6.7104,0;-.5953,-1.6456,0;7.0915,1.5048,0;3.7278,-1.8401,0;1.9909,-1.8399,0;3.4769,2.0071,0;4.798,-.1827,0;2.6025,.5011,0;8.2215,7.9994,0;6.0477,7.475,0;5.8091,4.267,0;4.6928,5.5914,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;2.2824,-.882,0;.5468,-.881,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.6654,7.1528,0;4.9008,6.5083,0;4.9609,7.2128,0;6.9544,5.6235,0;7.719,6.268,0;7.659,5.5635,0;7.7791,6.9726,0;7.1346,7.7372,0;4.1919,3.4703,0;6.2499,5.6836,0;-1.0876,-1.7334,0;7.3409,1.0715,0;3.5565,-2.3099,0;1.8192,-2.3095,0;3.9101,2.2567,0;5.2808,-.3128,0;2.6019,1.0011,0;8.6917,7.8294,0;6.2177,7.9452,0;

Duplicates ChEBI187595

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187595.sdf

Formula	C₂₈H₄₈O₉
MW	528.68
InChIKey	YBHRKPRZIIWOHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	9
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-0.1
logP	-0.165
PSA	182.07
MR	137.868
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.93067
PM7_Total_Energy_ev	-6746.8485
PM7_Electronic_Energy_ev	-72784.07301
PM7_Dipole_Debye	5.15845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	0.731
PM7_COSMO_Area_square_ang	478.04
PM7_COSMO_Volue_cubic_ang	646.49
PM7_Electron_Affinity_ev	-0.731
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	10.688
PM7_Global_Hardness_ev	5.344
PM7_Global_Softness_ev	0.18712574850299402
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.336
PM7_Electrophilicity_ev	1.9909963510479043
OPENEYE_Name	(3~{S},4~{S},5~{R},6~{S},8~{S},9~{R},10~{R},13~{R},14~{R},15~{S},17~{R})-17-[(~{E},1~{R},4~{R},5~{R})-5,6-dihydroxy-1,4,5-trimethyl-hex-2-enyl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol
SMILES	C(=CC(C)C(C)(CO)O)C(C1CC(C2(C1(CCC3C2(CC(C4(C3(CCC(C4O)O)C)O)O)O)C)O)O)C
Canonical_SMILES	OC[C@@]([C@@H](/C=C/[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@]2([C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)O)O)C)C)(O)C
InChI	1/C28H48O9/c1-15(6-7-16(2)25(5,34)14-29)17-12-20(31)28(37)23(17,3)11-9-19-24(4)10-8-18(30)22(33)27(24,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3
InChI_3D	1S/C28H48O9/c1-15(6-7-16(2)25(5,34)14-29)17-12-20(31)28(37)23(17,3)11-9-19-24(4)10-8-18(30)22(33)27(24,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3/b7-6+/t15-,16-,17-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-,28+/m1/s1
AuxInfo	1/0/N:22,23,21,20,24,1,2,4,3,6,5,7,8,25,26,27,10,11,9,12,13,14,16,15,28,17,19,18,36,29,30,31,32,37,33,35,34/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;s3;s7;s4;s7;s8;s11;s6s9;s5s10;s8s9;s12s16s17;s13s14s15;s15;s16;;;;;s1s10s22;s2s23;s24s25s27;s11;s12;s13;s14;s17;s18;s19;s25;s28;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:5.3388,4.437,0;5.163,5.4214,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;3.4748,.0023,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0915,1.5061,0;2.6037,-.4989,0;.8679,-.4977,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;5.2831,6.8305,0;7.3367,5.9458,0;7.4568,7.3549,0;4.5742,3.7925,0;5.9276,6.0659,0;6.6922,6.7104,0;-.5953,-1.6456,0;7.0915,1.5048,0;3.7278,-1.8401,0;1.9909,-1.8399,0;3.4769,2.0071,0;4.798,-.1827,0;2.6025,.5011,0;8.2215,7.9994,0;6.0477,7.475,0;5.8091,4.267,0;4.6928,5.5914,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;2.2824,-.882,0;.5468,-.881,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.6654,7.1528,0;4.9008,6.5083,0;4.9609,7.2128,0;6.9544,5.6235,0;7.719,6.268,0;7.659,5.5635,0;7.7791,6.9726,0;7.1346,7.7372,0;4.1919,3.4703,0;6.2499,5.6836,0;-1.0876,-1.7334,0;7.3409,1.0715,0;3.5565,-2.3099,0;1.8192,-2.3095,0;3.9101,2.2567,0;5.2808,-.3128,0;2.6019,1.0011,0;8.6917,7.8294,0;6.2177,7.9452,0;
Duplicates	ChEBI187595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187595.sdf