CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50106_t0 (14314)

Formula C₂₇H₄₈O₆

MW 468.67

InChIKey DIPHJTHZUWDJIK-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 13

Unbranched_Chain 2

Chiral_Centers 12

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 2.52

logP 2.3258

PSA 121.38

MR 129.898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.7682

PM7_Total_Energy_ev -5738.09421

PM7_Electronic_Energy_ev -58792.99666

PM7_Dipole_Debye 5.29008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev 2.583

PM7_COSMO_Area_square_ang 470.31

PM7_COSMO_Volue_cubic_ang 608.93

PM7_Electron_Affinity_ev -2.583

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 12.429

PM7_Global_Hardness_ev 6.2145

PM7_Global_Softness_ev 0.16091399147155847

PM7_Chemical_Potential_ev -3.6315

PM7_Electronigativity_ev 3.6315

PM7_Back_Donation_Energy_ev -1.553625

PM7_Electrophilicity_ev 1.0610501448225924

OPENEYE_Name (3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4,6-dihydroxy-5-(hydroxymethyl)-1-methyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol

SMILES C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCC(C(CO)CO)O

Canonical_SMILES OCC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)O)CO

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

InChI_3D 1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:20,18,19,21,2,1,22,3,4,5,6,7,23,24,25,26,9,13,12,8,10,27,14,15,11,16,17,31,32,28,33,29,30/E:(13,14)(28,29)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;;;s12s20s21;s23s24;s22s26;s13;s14;s15;s23;s24;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;6.5048,7.7085,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;5.8603,8.4732,0;8.6785,8.2329,0;7.0292,5.5348,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.5332,5.3928,0;5.1777,4.6282,0;5.9423,5.2726,0;5.2978,6.0373,0;6.1225,7.3863,0;6.8871,8.0308,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;5.3681,8.3852,0;8.5906,8.7251,0;6.8592,5.0646,0;

Duplicates ChEBI50106_t0;ChEBI50106_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50106_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50106_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50106_t0.sdf

Formula	C₂₇H₄₈O₆
MW	468.67
InChIKey	DIPHJTHZUWDJIK-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	13
Unbranched_Chain	2
Chiral_Centers	12
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	2.52
logP	2.3258
PSA	121.38
MR	129.898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.7682
PM7_Total_Energy_ev	-5738.09421
PM7_Electronic_Energy_ev	-58792.99666
PM7_Dipole_Debye	5.29008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	2.583
PM7_COSMO_Area_square_ang	470.31
PM7_COSMO_Volue_cubic_ang	608.93
PM7_Electron_Affinity_ev	-2.583
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	12.429
PM7_Global_Hardness_ev	6.2145
PM7_Global_Softness_ev	0.16091399147155847
PM7_Chemical_Potential_ev	-3.6315
PM7_Electronigativity_ev	3.6315
PM7_Back_Donation_Energy_ev	-1.553625
PM7_Electrophilicity_ev	1.0610501448225924
OPENEYE_Name	(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4,6-dihydroxy-5-(hydroxymethyl)-1-methyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES	C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCC(C(CO)CO)O
Canonical_SMILES	OCC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)O)CO
InChI	1/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3
InChI_3D	1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:20,18,19,21,2,1,22,3,4,5,6,7,23,24,25,26,9,13,12,8,10,27,14,15,11,16,17,31,32,28,33,29,30/E:(13,14)(28,29)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;;;s12s20s21;s23s24;s22s26;s13;s14;s15;s23;s24;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;6.5048,7.7085,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;5.8603,8.4732,0;8.6785,8.2329,0;7.0292,5.5348,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.5332,5.3928,0;5.1777,4.6282,0;5.9423,5.2726,0;5.2978,6.0373,0;6.1225,7.3863,0;6.8871,8.0308,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;5.3681,8.3852,0;8.5906,8.7251,0;6.8592,5.0646,0;
Duplicates	ChEBI50106_t0;ChEBI50106_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50106_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50106_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50106_t0.sdf