CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188335_s0 (102680)

Formula C₂₈H₄₈O₅

MW 464.68

InChIKey VBBBEPSYZZJGLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 4.5156

PSA 79.15

MR 131.313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.16077

PM7_Total_Energy_ev -5564.88277

PM7_Electronic_Energy_ev -60262.0341

PM7_Dipole_Debye 3.79289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev 1.945

PM7_COSMO_Area_square_ang 453.95

PM7_COSMO_Volue_cubic_ang 602.78

PM7_Electron_Affinity_ev -1.945

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 11.369

PM7_Global_Hardness_ev 5.6845

PM7_Global_Softness_ev 0.1759169671914856

PM7_Chemical_Potential_ev -3.7395

PM7_Electronigativity_ev 3.7395

PM7_Back_Donation_Energy_ev -1.421125

PM7_Electrophilicity_ev 1.229999142404785

OPENEYE_Name (3~{S},5~{R},6~{S},8~{R},9~{R},10~{S},13~{R},14~{R},16~{S},17~{R})-17-ethyl-16-[(2~{S},3~{S},5~{R})-3-hydroxy-2,5-dimethyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol

SMILES C1CC2(C(CC(C2CC)OC3(C(CC(CO3)C)O)C)C4C1C5(CCC(CC5C(C4)O)O)C)C

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

InChI 1/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3

InChI_3D 1S/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,23+,24+,25+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:27,23,25,24,26,28,2,1,4,3,8,7,5,6,9,14,16,11,15,10,12,13,17,18,19,21,20,22,30,31,32,29,33/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s1;s5s10;s6s11;s7;s8s9;;s2s7;s5s13;s6s15;s8;s4s10s13;s3s12s15;s19;s14;s20;s21;s22;;s15s27;s9s22;s16;s17;s19;s18s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s32;/rC:6.8554,-.1886,0;8.7665,-2.5086,0;6.2069,.5884,0;8.1284,-1.7314,0;5.1593,-2.2456,0;3.2259,.0719,0;7.4314,-3.618,0;;-.8675,1.5027,0;6.5021,-1.1319,0;5.5065,-1.3026,0;4.8625,-.5303,0;6.7885,-2.8499,0;-.8675,.4975,0;4.572,1.1969,0;8.418,-3.4519,0;5.8028,-3.0176,0;3.5748,1.0198,0;.8675,.4975,0;7.1383,-1.9071,0;5.2113,.4176,0;.8675,1.5027,0;-1.4629,-1.1481,0;6.152,-2.0723,0;4.2252,.2512,0;1.4725,3.1448,0;6.9632,2.5551,0;6.0937,2.0612,0;0,2.0104,0;8.4061,-5.2019,0;4.2835,-3.8861,0;1.4629,-1.1481,0;2.5903,1.1954,0;7.2866,-.4416,0;7.1786,.1929,0;9.1978,-2.7616,0;9.0912,-2.1284,0;6.6407,.837,0;6.0377,1.0589,0;8.5631,-1.4844,0;7.9587,-1.2611,0;4.7272,-1.994,0;4.8366,-2.6275,0;2.7567,.2446,0;3.0533,-.3974,0;6.9975,-3.8665,0;7.5998,-4.0888,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.9953,-1.05,0;5.6793,-.8335,0;4.5743,-.9389,0;7.2813,-2.7649,0;-1.36,.5838,0;4.4024,1.6672,0;8.9099,-3.5416,0;5.9713,-3.4883,0;3.575,1.5198,0;1.36,.5838,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;6.2346,-2.5655,0;6.0694,-1.5792,0;5.6589,-2.155,0;4.142,.7442,0;3.7322,.168,0;4.3084,-.2418,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;7.2102,2.1203,0;6.7163,2.9898,0;7.398,2.802,0;5.8468,2.496,0;6.3407,1.6264,0;8.8374,-5.4548,0;4.2814,-4.3861,0;1.1407,-1.5305,0;

Duplicates ChEBI188335_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188335_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188335_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188335_s0.sdf

Formula	C₂₈H₄₈O₅
MW	464.68
InChIKey	VBBBEPSYZZJGLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	4.5156
PSA	79.15
MR	131.313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.16077
PM7_Total_Energy_ev	-5564.88277
PM7_Electronic_Energy_ev	-60262.0341
PM7_Dipole_Debye	3.79289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	1.945
PM7_COSMO_Area_square_ang	453.95
PM7_COSMO_Volue_cubic_ang	602.78
PM7_Electron_Affinity_ev	-1.945
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	11.369
PM7_Global_Hardness_ev	5.6845
PM7_Global_Softness_ev	0.1759169671914856
PM7_Chemical_Potential_ev	-3.7395
PM7_Electronigativity_ev	3.7395
PM7_Back_Donation_Energy_ev	-1.421125
PM7_Electrophilicity_ev	1.229999142404785
OPENEYE_Name	(3~{S},5~{R},6~{S},8~{R},9~{R},10~{S},13~{R},14~{R},16~{S},17~{R})-17-ethyl-16-[(2~{S},3~{S},5~{R})-3-hydroxy-2,5-dimethyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol
SMILES	C1CC2(C(CC(C2CC)OC3(C(CC(CO3)C)O)C)C4C1C5(CCC(CC5C(C4)O)O)C)C
Canonical_SMILES	CC[C@H]1[C@H](C[C@H]2[C@@]1(C)CC[C@@H]1[C@H]2C[C@@H]([C@H]2[C@@]1(C)CC[C@@H](C2)O)O)O[C@]1(C)OC[C@@H](C[C@@H]1O)C
InChI	1/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3
InChI_3D	1S/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,23+,24+,25+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:27,23,25,24,26,28,2,1,4,3,8,7,5,6,9,14,16,11,15,10,12,13,17,18,19,21,20,22,30,31,32,29,33/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s1;s5s10;s6s11;s7;s8s9;;s2s7;s5s13;s6s15;s8;s4s10s13;s3s12s15;s19;s14;s20;s21;s22;;s15s27;s9s22;s16;s17;s19;s18s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s32;/rC:6.8554,-.1886,0;8.7665,-2.5086,0;6.2069,.5884,0;8.1284,-1.7314,0;5.1593,-2.2456,0;3.2259,.0719,0;7.4314,-3.618,0;;-.8675,1.5027,0;6.5021,-1.1319,0;5.5065,-1.3026,0;4.8625,-.5303,0;6.7885,-2.8499,0;-.8675,.4975,0;4.572,1.1969,0;8.418,-3.4519,0;5.8028,-3.0176,0;3.5748,1.0198,0;.8675,.4975,0;7.1383,-1.9071,0;5.2113,.4176,0;.8675,1.5027,0;-1.4629,-1.1481,0;6.152,-2.0723,0;4.2252,.2512,0;1.4725,3.1448,0;6.9632,2.5551,0;6.0937,2.0612,0;0,2.0104,0;8.4061,-5.2019,0;4.2835,-3.8861,0;1.4629,-1.1481,0;2.5903,1.1954,0;7.2866,-.4416,0;7.1786,.1929,0;9.1978,-2.7616,0;9.0912,-2.1284,0;6.6407,.837,0;6.0377,1.0589,0;8.5631,-1.4844,0;7.9587,-1.2611,0;4.7272,-1.994,0;4.8366,-2.6275,0;2.7567,.2446,0;3.0533,-.3974,0;6.9975,-3.8665,0;7.5998,-4.0888,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.9953,-1.05,0;5.6793,-.8335,0;4.5743,-.9389,0;7.2813,-2.7649,0;-1.36,.5838,0;4.4024,1.6672,0;8.9099,-3.5416,0;5.9713,-3.4883,0;3.575,1.5198,0;1.36,.5838,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;6.2346,-2.5655,0;6.0694,-1.5792,0;5.6589,-2.155,0;4.142,.7442,0;3.7322,.168,0;4.3084,-.2418,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;7.2102,2.1203,0;6.7163,2.9898,0;7.398,2.802,0;5.8468,2.496,0;6.3407,1.6264,0;8.8374,-5.4548,0;4.2814,-4.3861,0;1.1407,-1.5305,0;
Duplicates	ChEBI188335_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188335_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188335_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188335_s0.sdf