CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183537 (98350)

Formula C₃₀H₅₂O₅

MW 492.74

InChIKey NTYRSMDNACWFJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 5.486

PSA 86.99

MR 142.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.45259

PM7_Total_Energy_ev -5866.35828

PM7_Electronic_Energy_ev -62012.92419

PM7_Dipole_Debye 2.82379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev 1.206

PM7_COSMO_Area_square_ang 504.4

PM7_COSMO_Volue_cubic_ang 655.29

PM7_Electron_Affinity_ev -1.206

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 11.211

PM7_Global_Hardness_ev 5.6055

PM7_Global_Softness_ev 0.1783962180001784

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.401375

PM7_Electrophilicity_ev 1.7264829408616538

OPENEYE_Name [(2~{S},5~{R})-1,1,2-trimethyl-5-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexyl] acetate

SMILES C(=O)(C)OC(C)(C)C(C)CCC(C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C

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

InChI 1/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3

InChI_3D 1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1

AuxInfo 1/0/N:22,23,19,24,25,20,21,26,27,4,2,5,3,6,7,8,9,28,29,1,14,12,13,10,11,15,30,16,17,18,31,32,33,34,35/E:(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s10s11;s4;s5s9;s8;s6s10s13;s7s11;s9s15s17;s1;s16;s17;;;;;;s26;s13s22s26;s23s27;s24s25s29;d1;s14;s15;s18;s1s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;/rC:4.9199,8.8131,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.6845,9.4576,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;5.7402,7.0641,0;3.5665,6.5397,0;3.6866,7.9488,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;4.9756,6.4196,0;4.3311,7.1842,0;3.9794,9.153,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;5.0957,7.8287,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0068,9.0753,0;5.3623,9.8399,0;6.0668,9.7798,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.418,7.4464,0;6.0625,6.6817,0;6.1225,7.3863,0;3.8887,6.1574,0;3.2443,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;4.5332,5.3928,0;5.1777,4.6282,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.5933,6.0973,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;

Duplicates ChEBI183537

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183537.sdf

Formula	C₃₀H₅₂O₅
MW	492.74
InChIKey	NTYRSMDNACWFJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	5.486
PSA	86.99
MR	142.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.45259
PM7_Total_Energy_ev	-5866.35828
PM7_Electronic_Energy_ev	-62012.92419
PM7_Dipole_Debye	2.82379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	1.206
PM7_COSMO_Area_square_ang	504.4
PM7_COSMO_Volue_cubic_ang	655.29
PM7_Electron_Affinity_ev	-1.206
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	11.211
PM7_Global_Hardness_ev	5.6055
PM7_Global_Softness_ev	0.1783962180001784
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.401375
PM7_Electrophilicity_ev	1.7264829408616538
OPENEYE_Name	[(2~{S},5~{R})-1,1,2-trimethyl-5-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexyl] acetate
SMILES	C(=O)(C)OC(C)(C)C(C)CCC(C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(OC(=O)C)(C)C)C)C)C)C
InChI	1/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3
InChI_3D	1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1
AuxInfo	1/0/N:22,23,19,24,25,20,21,26,27,4,2,5,3,6,7,8,9,28,29,1,14,12,13,10,11,15,30,16,17,18,31,32,33,34,35/E:(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s10s11;s4;s5s9;s8;s6s10s13;s7s11;s9s15s17;s1;s16;s17;;;;;;s26;s13s22s26;s23s27;s24s25s29;d1;s14;s15;s18;s1s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;/rC:4.9199,8.8131,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.6845,9.4576,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;5.7402,7.0641,0;3.5665,6.5397,0;3.6866,7.9488,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;4.9756,6.4196,0;4.3311,7.1842,0;3.9794,9.153,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;5.0957,7.8287,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0068,9.0753,0;5.3623,9.8399,0;6.0668,9.7798,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.418,7.4464,0;6.0625,6.6817,0;6.1225,7.3863,0;3.8887,6.1574,0;3.2443,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;4.5332,5.3928,0;5.1777,4.6282,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.5933,6.0973,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;
Duplicates	ChEBI183537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183537.sdf