CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185752 (100352)

Formula C₂₇H₄₈O₉

MW 516.67

InChIKey GWRUYSBVTMSIKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 87

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 0.97

logP -0.1886

PSA 182.07

MR 133.535

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.97135

PM7_Total_Energy_ev -6623.89034

PM7_Electronic_Energy_ev -71885.25903

PM7_Dipole_Debye 3.82898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev 1.905

PM7_COSMO_Area_square_ang 461.61

PM7_COSMO_Volue_cubic_ang 627.95

PM7_Electron_Affinity_ev -1.905

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 11.592

PM7_Global_Hardness_ev 5.796

PM7_Global_Softness_ev 0.1725327812284334

PM7_Chemical_Potential_ev -3.891

PM7_Electronigativity_ev 3.891

PM7_Back_Donation_Energy_ev -1.449

PM7_Electrophilicity_ev 1.3060628881987577

OPENEYE_Name (3~{S},4~{S},5~{S},6~{S},7~{S},8~{R},9~{R},10~{R},13~{R},14~{R},15~{S},17~{R})-17-[(1~{R},4~{R})-4-hydroxy-1,4-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol

SMILES C1CC2(C(CC(C2(C3(C1C4(CCC(C(C4(C(C3O)O)O)O)O)C)O)O)O)C(C)CCC(C)(CC)O)C

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

InChI 1/C27H48O9/c1-6-22(3,33)10-7-14(2)15-13-18(29)27(36)23(15,4)12-9-17-24(5)11-8-16(28)19(30)26(24,35)21(32)20(31)25(17,27)34/h14-21,28-36H,6-13H2,1-5H3

InChI_3D 1S/C27H48O9/c1-6-22(3,33)10-7-14(2)15-13-18(29)27(36)23(15,4)12-9-17-24(5)11-8-16(28)19(30)26(24,35)21(32)20(31)25(17,27)34/h14-21,28-36H,6-13H2,1-5H3/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:20,21,22,19,18,23,24,2,1,25,4,3,5,26,7,8,6,9,10,11,12,27,14,13,15,17,16,28,29,30,31,32,36,33,35,34/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;s2;s5;s8;;s11;s4s6;s3s7;s6s11;s9s14s15;s10s12s13;s13;s14;;;;s20;;s24;s7s21s24;s22s23s25;s8;s9;s10;s11;s12;s15;s16;s17;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0915,1.5061,0;.8679,-.4977,0;3.4748,.0023,0;2.6037,-.4989,0;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;7.9139,7.5884,0;3.4464,5.1306,0;5.7402,7.0641,0;7.1493,6.9439,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;6.3847,6.2994,0;-.5953,-1.6456,0;7.0915,1.5048,0;1.9909,-1.8399,0;4.0711,-1.643,0;3.246,-1.2653,0;3.4769,2.0071,0;4.798,-.1827,0;2.6025,.5011,0;7.0292,5.5348,0;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;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;.5468,-.881,0;3.9673,.0885,0;2.2824,-.882,0;.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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.3579,6.7418,0;6.1225,7.3863,0;5.418,7.4464,0;7.4716,6.5616,0;6.8271,7.3262,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.3409,1.0715,0;1.8192,-2.3095,0;4.5634,-1.7305,0;3.0748,-1.7351,0;3.9101,2.2567,0;5.2808,-.3128,0;3.0358,.2516,0;7.5214,5.6227,0;

Duplicates ChEBI185752

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185752.sdf

Formula	C₂₇H₄₈O₉
MW	516.67
InChIKey	GWRUYSBVTMSIKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	87
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	0.97
logP	-0.1886
PSA	182.07
MR	133.535
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.97135
PM7_Total_Energy_ev	-6623.89034
PM7_Electronic_Energy_ev	-71885.25903
PM7_Dipole_Debye	3.82898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	1.905
PM7_COSMO_Area_square_ang	461.61
PM7_COSMO_Volue_cubic_ang	627.95
PM7_Electron_Affinity_ev	-1.905
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	11.592
PM7_Global_Hardness_ev	5.796
PM7_Global_Softness_ev	0.1725327812284334
PM7_Chemical_Potential_ev	-3.891
PM7_Electronigativity_ev	3.891
PM7_Back_Donation_Energy_ev	-1.449
PM7_Electrophilicity_ev	1.3060628881987577
OPENEYE_Name	(3~{S},4~{S},5~{S},6~{S},7~{S},8~{R},9~{R},10~{R},13~{R},14~{R},15~{S},17~{R})-17-[(1~{R},4~{R})-4-hydroxy-1,4-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol
SMILES	C1CC2(C(CC(C2(C3(C1C4(CCC(C(C4(C(C3O)O)O)O)O)C)O)O)O)C(C)CCC(C)(CC)O)C
Canonical_SMILES	CC[C@](CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC[C@H]1[C@@]2(O)[C@@H](O)[C@@H]([C@@]2([C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)O)O)C)(O)C
InChI	1/C27H48O9/c1-6-22(3,33)10-7-14(2)15-13-18(29)27(36)23(15,4)12-9-17-24(5)11-8-16(28)19(30)26(24,35)21(32)20(31)25(17,27)34/h14-21,28-36H,6-13H2,1-5H3
InChI_3D	1S/C27H48O9/c1-6-22(3,33)10-7-14(2)15-13-18(29)27(36)23(15,4)12-9-17-24(5)11-8-16(28)19(30)26(24,35)21(32)20(31)25(17,27)34/h14-21,28-36H,6-13H2,1-5H3/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:20,21,22,19,18,23,24,2,1,25,4,3,5,26,7,8,6,9,10,11,12,27,14,13,15,17,16,28,29,30,31,32,36,33,35,34/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;s2;s5;s8;;s11;s4s6;s3s7;s6s11;s9s14s15;s10s12s13;s13;s14;;;;s20;;s24;s7s21s24;s22s23s25;s8;s9;s10;s11;s12;s15;s16;s17;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0915,1.5061,0;.8679,-.4977,0;3.4748,.0023,0;2.6037,-.4989,0;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;7.9139,7.5884,0;3.4464,5.1306,0;5.7402,7.0641,0;7.1493,6.9439,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;6.3847,6.2994,0;-.5953,-1.6456,0;7.0915,1.5048,0;1.9909,-1.8399,0;4.0711,-1.643,0;3.246,-1.2653,0;3.4769,2.0071,0;4.798,-.1827,0;2.6025,.5011,0;7.0292,5.5348,0;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;3.0337,1.7632,0;5.5408,3.4103,0;-.4925,.0863,0;6.0908,1.0061,0;.5468,-.881,0;3.9673,.0885,0;2.2824,-.882,0;.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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.3579,6.7418,0;6.1225,7.3863,0;5.418,7.4464,0;7.4716,6.5616,0;6.8271,7.3262,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.3409,1.0715,0;1.8192,-2.3095,0;4.5634,-1.7305,0;3.0748,-1.7351,0;3.9101,2.2567,0;5.2808,-.3128,0;3.0358,.2516,0;7.5214,5.6227,0;
Duplicates	ChEBI185752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185752.sdf