CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193403 (106746)

Formula C₂₇H₄₈O₆

MW 468.67

InChIKey JBQJBUSSZCBEON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 6

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.58

logP 2.4683

PSA 121.38

MR 129.936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.25858

PM7_Total_Energy_ev -5738.38811

PM7_Electronic_Energy_ev -58966.97325

PM7_Dipole_Debye 3.95457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev 2.249

PM7_COSMO_Area_square_ang 470.02

PM7_COSMO_Volue_cubic_ang 604.27

PM7_Electron_Affinity_ev -2.249

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 12.352

PM7_Global_Hardness_ev 6.176

PM7_Global_Softness_ev 0.16191709844559585

PM7_Chemical_Potential_ev -3.927

PM7_Electronigativity_ev 3.927

PM7_Back_Donation_Energy_ev -1.544

PM7_Electrophilicity_ev 1.248488422927461

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

SMILES C1CC2(C(C(C(C2C(C)CCCC(C)CO)O)O)C3(C1C4(CCC(CC4C(C3)O)O)C)O)C

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

InChI 1/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3

InChI_3D 1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-/m0/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,6,25,27,26,11,8,12,7,10,14,13,9,15,16,17,33,28,29,31,30,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s5;;;s2s5;s6s8;s9;s10s13;s4s7s8;s3s9s10;s6s7s9;s15;s16;;;;s22;s22;;s10s20s23;s21s24s25;s11;s12;s13;s14;s17;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;5.2187,3.0279,0;;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;3.7278,-1.8401,0;7.0915,1.5048,0;6.6986,4.158,0;3.4769,2.0071,0;8.6785,8.2329,0;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;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;2.1669,1.76,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0908,1.0061,0;6.585,2.428,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;7.3409,1.0715,0;7.1914,4.2426,0;3.9101,2.2567,0;8.5906,8.7251,0;

Duplicates ChEBI193403;ChEBI193477

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193403.sdf

Formula	C₂₇H₄₈O₆
MW	468.67
InChIKey	JBQJBUSSZCBEON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	6
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.58
logP	2.4683
PSA	121.38
MR	129.936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.25858
PM7_Total_Energy_ev	-5738.38811
PM7_Electronic_Energy_ev	-58966.97325
PM7_Dipole_Debye	3.95457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	2.249
PM7_COSMO_Area_square_ang	470.02
PM7_COSMO_Volue_cubic_ang	604.27
PM7_Electron_Affinity_ev	-2.249
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	12.352
PM7_Global_Hardness_ev	6.176
PM7_Global_Softness_ev	0.16191709844559585
PM7_Chemical_Potential_ev	-3.927
PM7_Electronigativity_ev	3.927
PM7_Back_Donation_Energy_ev	-1.544
PM7_Electrophilicity_ev	1.248488422927461
OPENEYE_Name	(3~{S},5~{S},6~{S},8~{S},9~{R},10~{S},13~{R},14~{S},15~{R},16~{R},17~{R})-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
SMILES	C1CC2(C(C(C(C2C(C)CCCC(C)CO)O)O)C3(C1C4(CCC(CC4C(C3)O)O)C)O)C
Canonical_SMILES	OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)C
InChI	1/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3
InChI_3D	1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-/m0/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,6,25,27,26,11,8,12,7,10,14,13,9,15,16,17,33,28,29,31,30,32/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1;s5;;;s2s5;s6s8;s9;s10s13;s4s7s8;s3s9s10;s6s7s9;s15;s16;;;;s22;s22;;s10s20s23;s21s24s25;s11;s12;s13;s14;s17;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;5.2187,3.0279,0;;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;3.7278,-1.8401,0;7.0915,1.5048,0;6.6986,4.158,0;3.4769,2.0071,0;8.6785,8.2329,0;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;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;2.1669,1.76,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0908,1.0061,0;6.585,2.428,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;7.3409,1.0715,0;7.1914,4.2426,0;3.9101,2.2567,0;8.5906,8.7251,0;
Duplicates	ChEBI193403;ChEBI193477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193403.sdf