CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27984 (7962)

Formula C₂₉H₄₀O₈

MW 516.63

InChIKey LLPOMLNTBDOEOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.07

logP 2.163

PSA 141.36

MR 135.887

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.99811

PM7_Total_Energy_ev -6465.44129

PM7_Electronic_Energy_ev -66809.59033

PM7_Dipole_Debye 4.10532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 468.72

PM7_COSMO_Volue_cubic_ang 620.77

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -5.4235

PM7_Electronigativity_ev 5.4235

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 3.1857849290588107

OPENEYE_Name (2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-17-[(1~{R})-1-[(2~{R})-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione

SMILES C1=C2C(CC(=O)C3(C2(CCC3C(C4CC(=C(C(=O)O4)C)CC)(C)O)O)C)C5(CC(C(CC5C1=O)O)O)C

Canonical_SMILES CCC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@]2([C@]1(C)C(=O)C[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C

InChI 1/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3

InChI_3D 1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1

AuxInfo 1/0/N:26,23,25,24,27,28,10,11,8,1,12,9,13,2,4,14,3,15,5,17,18,16,7,19,6,22,21,29,20,30,34,35,32,31,37,36,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4;s7;;s10;;;s3s9;s5s12;s10;s12;s13s17;s8;s3s11;s7s16s20;s13s14s15;s2;s21;s22;;;s4s26;s16s19s27;d5;d6;d7;s6s19;s17;s18;s20;s29;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;s35;s36;s37;/rC:5.5696,4.7679,0;-.8675,.4975,0;4.6958,4.2719,0;;6.4361,4.2588,0;-.8675,1.5027,0;2.944,3.2729,0;.8675,.4975,0;3.8163,2.7596,0;2.0898,5.7997,0;2.9683,6.2982,0;7.2937,2.7496,0;5.5458,1.7548,0;4.6895,3.2618,0;6.4312,3.2589,0;2.0775,4.7869,0;7.2905,1.7492,0;6.4165,1.2517,0;.8675,1.5027,0;3.8289,4.7816,0;2.9505,4.2831,0;5.5579,2.7603,0;-1.7328,-.0038,0;2.9541,5.2831,0;5.5604,3.7603,0;0,-2,0;.5342,3.4905,0;0,-1,0;1.4725,3.1448,0;7.3053,4.7534,0;-1.735,2.0001,0;2.0743,2.7793,0;0,2.0104,0;9.0152,2.0458,0;7.5358,-.0935,0;4.5414,5.4832,0;2.4108,2.7991,0;5.5734,5.2679,0;1.36,.5838,0;1.0376,.0273,0;4.1361,2.3753,0;3.4925,2.3785,0;1.5965,5.7181,0;1.9231,6.271,0;2.7216,6.7331,0;3.4032,6.545,0;7.4683,3.2182,0;7.7856,2.6602,0;5.3728,1.2857,0;5.0541,1.8456,0;4.2575,3.5135,0;6.4276,2.7589,0;1.5858,4.8777,0;7.4591,1.2784,0;6.0943,.8694,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.4541,5.2849,0;3.4541,5.2813,0;2.9559,5.7831,0;5.0604,3.7615,0;6.0604,3.7591,0;5.5616,4.2603,0;.5,-2,0;-.5,-2,0;0,-2.5,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;-.5,-1,0;.5,-1,0;9.3349,1.6614,0;7.3628,-.5627,0;4.4158,5.9671,0;2.4957,2.3063,0;

Duplicates ChEBI27984

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27984.sdf

Formula	C₂₉H₄₀O₈
MW	516.63
InChIKey	LLPOMLNTBDOEOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.07
logP	2.163
PSA	141.36
MR	135.887
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.99811
PM7_Total_Energy_ev	-6465.44129
PM7_Electronic_Energy_ev	-66809.59033
PM7_Dipole_Debye	4.10532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	468.72
PM7_COSMO_Volue_cubic_ang	620.77
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-5.4235
PM7_Electronigativity_ev	5.4235
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	3.1857849290588107
OPENEYE_Name	(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-17-[(1~{R})-1-[(2~{R})-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione
SMILES	C1=C2C(CC(=O)C3(C2(CCC3C(C4CC(=C(C(=O)O4)C)CC)(C)O)O)C)C5(CC(C(CC5C1=O)O)O)C
Canonical_SMILES	CCC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@]2([C@]1(C)C(=O)C[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C
InChI	1/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3
InChI_3D	1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1
AuxInfo	1/0/N:26,23,25,24,27,28,10,11,8,1,12,9,13,2,4,14,3,15,5,17,18,16,7,19,6,22,21,29,20,30,34,35,32,31,37,36,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4;s7;;s10;;;s3s9;s5s12;s10;s12;s13s17;s8;s3s11;s7s16s20;s13s14s15;s2;s21;s22;;;s4s26;s16s19s27;d5;d6;d7;s6s19;s17;s18;s20;s29;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;s35;s36;s37;/rC:5.5696,4.7679,0;-.8675,.4975,0;4.6958,4.2719,0;;6.4361,4.2588,0;-.8675,1.5027,0;2.944,3.2729,0;.8675,.4975,0;3.8163,2.7596,0;2.0898,5.7997,0;2.9683,6.2982,0;7.2937,2.7496,0;5.5458,1.7548,0;4.6895,3.2618,0;6.4312,3.2589,0;2.0775,4.7869,0;7.2905,1.7492,0;6.4165,1.2517,0;.8675,1.5027,0;3.8289,4.7816,0;2.9505,4.2831,0;5.5579,2.7603,0;-1.7328,-.0038,0;2.9541,5.2831,0;5.5604,3.7603,0;0,-2,0;.5342,3.4905,0;0,-1,0;1.4725,3.1448,0;7.3053,4.7534,0;-1.735,2.0001,0;2.0743,2.7793,0;0,2.0104,0;9.0152,2.0458,0;7.5358,-.0935,0;4.5414,5.4832,0;2.4108,2.7991,0;5.5734,5.2679,0;1.36,.5838,0;1.0376,.0273,0;4.1361,2.3753,0;3.4925,2.3785,0;1.5965,5.7181,0;1.9231,6.271,0;2.7216,6.7331,0;3.4032,6.545,0;7.4683,3.2182,0;7.7856,2.6602,0;5.3728,1.2857,0;5.0541,1.8456,0;4.2575,3.5135,0;6.4276,2.7589,0;1.5858,4.8777,0;7.4591,1.2784,0;6.0943,.8694,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.4541,5.2849,0;3.4541,5.2813,0;2.9559,5.7831,0;5.0604,3.7615,0;6.0604,3.7591,0;5.5616,4.2603,0;.5,-2,0;-.5,-2,0;0,-2.5,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;-.5,-1,0;.5,-1,0;9.3349,1.6614,0;7.3628,-.5627,0;4.4158,5.9671,0;2.4957,2.3063,0;
Duplicates	ChEBI27984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27984.sdf