CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34835 (11282)

Formula C₂₆H₄₀O₄

MW 416.6

InChIKey YUKFLTKJFMBYJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.9829

PSA 52.6

MR 120.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.02565

PM7_Total_Energy_ev -4917.07879

PM7_Electronic_Energy_ev -47186.62371

PM7_Dipole_Debye 3.12119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev 1.1

PM7_COSMO_Area_square_ang 438.38

PM7_COSMO_Volue_cubic_ang 541.17

PM7_Electron_Affinity_ev -1.1

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 10.453

PM7_Global_Hardness_ev 5.2265

PM7_Global_Softness_ev 0.19133263178035015

PM7_Chemical_Potential_ev -4.1265

PM7_Electronigativity_ev 4.1265

PM7_Back_Donation_Energy_ev -1.306625

PM7_Electrophilicity_ev 1.6290062422271119

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13,17-trimethyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C)OC(=O)CC)C)C)OC(=O)CC

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

InChI 1/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3

InChI_3D 1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1

AuxInfo 1/0/N:23,24,20,21,22,25,26,1,5,9,7,8,10,11,12,6,2,16,13,14,15,3,4,17,18,19,27,28,29,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;;s9;s7;s8;s5;s7s13;s8s13;s6s9;s2s10s14;s11s15;s12s18;s17;s18;s19;;;s3s23;s4s24;d3;d4;s3s16;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:2.6037,-.4989,0;1.7371,0,0;-1.627,-.594,0;7.3306,4.1908,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-3.597,-.2486,0;8.6191,5.7205,0;-2.612,-.4213,0;7.9748,4.9556,0;-1.2841,-1.5333,0;7.6708,3.2505,0;-.985,.1727,0;6.3461,4.3663,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.1701,-.4702,0;.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;4.4732,4.6882,0;3.7085,4.0437,0;3.7686,4.7483,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1623,0;9.0015,5.3983,0;8.2367,6.0426,0;8.9412,6.1029,0;-2.6983,-.9138,0;-2.5256,.0712,0;8.3572,4.6335,0;7.5924,5.2778,0;

Duplicates ChEBI34835

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34835.sdf

Formula	C₂₆H₄₀O₄
MW	416.6
InChIKey	YUKFLTKJFMBYJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.9829
PSA	52.6
MR	120.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.02565
PM7_Total_Energy_ev	-4917.07879
PM7_Electronic_Energy_ev	-47186.62371
PM7_Dipole_Debye	3.12119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	1.1
PM7_COSMO_Area_square_ang	438.38
PM7_COSMO_Volue_cubic_ang	541.17
PM7_Electron_Affinity_ev	-1.1
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	10.453
PM7_Global_Hardness_ev	5.2265
PM7_Global_Softness_ev	0.19133263178035015
PM7_Chemical_Potential_ev	-4.1265
PM7_Electronigativity_ev	4.1265
PM7_Back_Donation_Energy_ev	-1.306625
PM7_Electrophilicity_ev	1.6290062422271119
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13,17-trimethyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C)OC(=O)CC)C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)OC(=O)CC)C)C1)C
InChI	1/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3
InChI_3D	1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1
AuxInfo	1/0/N:23,24,20,21,22,25,26,1,5,9,7,8,10,11,12,6,2,16,13,14,15,3,4,17,18,19,27,28,29,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;;s9;s7;s8;s5;s7s13;s8s13;s6s9;s2s10s14;s11s15;s12s18;s17;s18;s19;;;s3s23;s4s24;d3;d4;s3s16;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:2.6037,-.4989,0;1.7371,0,0;-1.627,-.594,0;7.3306,4.1908,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-3.597,-.2486,0;8.6191,5.7205,0;-2.612,-.4213,0;7.9748,4.9556,0;-1.2841,-1.5333,0;7.6708,3.2505,0;-.985,.1727,0;6.3461,4.3663,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.1701,-.4702,0;.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;4.4732,4.6882,0;3.7085,4.0437,0;3.7686,4.7483,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1623,0;9.0015,5.3983,0;8.2367,6.0426,0;8.9412,6.1029,0;-2.6983,-.9138,0;-2.5256,.0712,0;8.3572,4.6335,0;7.5924,5.2778,0;
Duplicates	ChEBI34835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34835.sdf