CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184101 (98835)

Formula C₂₈H₃₆O₈

MW 500.59

InChIKey IMRGSWAJVVVYOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.3

logP 2.4011

PSA 144.52

MR 131.396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.26843

PM7_Total_Energy_ev -6288.72602

PM7_Electronic_Energy_ev -65017.47731

PM7_Dipole_Debye 1.35893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 440.08

PM7_COSMO_Volue_cubic_ang 591.07

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.837167285028372

OPENEYE_Name [(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC2CC3C4(C(=CCC3(C5(C2(C(CC5)(C(=O)C)O)C)O)O)CC(CC4)O)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccc(cc2)O)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C

InChI 1/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3

InChI_3D 1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:26,27,28,1,2,3,4,7,13,14,11,15,16,12,17,10,5,8,6,19,18,20,9,21,23,22,24,25,30,31,32,29,33,34,35,36/E:(4,5)(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;s7;s8;;s13;;s15;;s17;s12s13;s17;s8s14s18;s10s15;s20s22;s11s18;s16s23s24;s10;s21;s23;d9;d10;s6;s19;s22;s24;s25;s9s20;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s33;s34;s35;/rC:2.3996,7.0104,0;1.0688,5.8972,0;1.7547,7.7814,0;.4239,6.6683,0;2.0534,6.0722,0;.7635,7.6143,0;2.6037,-.4989,0;1.7371,0,0;2.695,5.3052,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;2.6012,1.5123,0;;3.4743,3.0237,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;3.6801,5.4773,0;7.3306,4.1908,0;.1219,8.3813,0;-.5953,-1.6456,0;4.0908,4.366,0;3.4769,2.0071,0;4.798,-.1827,0;2.3515,4.366,0;2.8923,7.0958,0;.8977,5.4274,0;1.9278,8.2505,0;-.0684,6.5808,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.6027,1.0123,0;-.4925,.0863,0;3.796,3.4064,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.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;.2937,8.8509,0;-1.0876,-1.7334,0;3.5986,4.2781,0;3.9101,2.2567,0;5.2808,-.3128,0;

Duplicates ChEBI184101

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184101.sdf

Formula	C₂₈H₃₆O₈
MW	500.59
InChIKey	IMRGSWAJVVVYOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.3
logP	2.4011
PSA	144.52
MR	131.396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.26843
PM7_Total_Energy_ev	-6288.72602
PM7_Electronic_Energy_ev	-65017.47731
PM7_Dipole_Debye	1.35893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	440.08
PM7_COSMO_Volue_cubic_ang	591.07
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.837167285028372
OPENEYE_Name	[(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC2CC3C4(C(=CCC3(C5(C2(C(CC5)(C(=O)C)O)C)O)O)CC(CC4)O)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccc(cc2)O)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C
InChI	1/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3
InChI_3D	1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:26,27,28,1,2,3,4,7,13,14,11,15,16,12,17,10,5,8,6,19,18,20,9,21,23,22,24,25,30,31,32,29,33,34,35,36/E:(4,5)(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;s7;s8;;s13;;s15;;s17;s12s13;s17;s8s14s18;s10s15;s20s22;s11s18;s16s23s24;s10;s21;s23;d9;d10;s6;s19;s22;s24;s25;s9s20;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s33;s34;s35;/rC:2.3996,7.0104,0;1.0688,5.8972,0;1.7547,7.7814,0;.4239,6.6683,0;2.0534,6.0722,0;.7635,7.6143,0;2.6037,-.4989,0;1.7371,0,0;2.695,5.3052,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;2.6012,1.5123,0;;3.4743,3.0237,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;3.6801,5.4773,0;7.3306,4.1908,0;.1219,8.3813,0;-.5953,-1.6456,0;4.0908,4.366,0;3.4769,2.0071,0;4.798,-.1827,0;2.3515,4.366,0;2.8923,7.0958,0;.8977,5.4274,0;1.9278,8.2505,0;-.0684,6.5808,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.6027,1.0123,0;-.4925,.0863,0;3.796,3.4064,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.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;.2937,8.8509,0;-1.0876,-1.7334,0;3.5986,4.2781,0;3.9101,2.2567,0;5.2808,-.3128,0;
Duplicates	ChEBI184101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184101.sdf