CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177627 (93890)

Formula C₂₆H₃₈O₅

MW 430.58

InChIKey NYLJGSLNIOEAHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.5503

PSA 80.67

MR 120.531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.54869

PM7_Total_Energy_ev -5184.52413

PM7_Electronic_Energy_ev -51637.45369

PM7_Dipole_Debye 3.02787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 424.38

PM7_COSMO_Volue_cubic_ang 548.85

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.481413850486431

OPENEYE_Name [(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] butanoate

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)CC)OC(=O)CCC

Canonical_SMILES CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CC

InChI 1/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3

InChI_3D 1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

AuxInfo 1/0/N:23,22,20,21,26,24,25,6,8,7,10,9,11,1,12,2,3,13,14,16,4,5,15,17,19,18,27,30,28,29,31/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;;s4s22;s5;s23s25;d3;d4;d5;s16;s5s18;s1;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;s25;s25;s26;s26;s30;/rC:.8679,-.4977,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.8319,3.4417,0;2.4973,7.6003,0;6.8474,3.6172,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;1.9981,4.1641,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;7.7441,2.9495,0;7.9196,3.9339,0;8.3241,3.3539,0;2.8796,7.9225,0;2.115,7.278,0;2.1751,7.9826,0;6.7597,3.125,0;6.9352,4.1094,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;1.5057,4.2509,0;

Duplicates ChEBI177627

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177627.sdf

Formula	C₂₆H₃₈O₅
MW	430.58
InChIKey	NYLJGSLNIOEAHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.5503
PSA	80.67
MR	120.531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.54869
PM7_Total_Energy_ev	-5184.52413
PM7_Electronic_Energy_ev	-51637.45369
PM7_Dipole_Debye	3.02787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	424.38
PM7_COSMO_Volue_cubic_ang	548.85
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.481413850486431
OPENEYE_Name	[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] butanoate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)CC)OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CC
InChI	1/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3
InChI_3D	1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
AuxInfo	1/0/N:23,22,20,21,26,24,25,6,8,7,10,9,11,1,12,2,3,13,14,16,4,5,15,17,19,18,27,30,28,29,31/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;;s4s22;s5;s23s25;d3;d4;d5;s16;s5s18;s1;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;s25;s25;s26;s26;s30;/rC:.8679,-.4977,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.8319,3.4417,0;2.4973,7.6003,0;6.8474,3.6172,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;1.9981,4.1641,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;7.7441,2.9495,0;7.9196,3.9339,0;8.3241,3.3539,0;2.8796,7.9225,0;2.115,7.278,0;2.1751,7.9826,0;6.7597,3.125,0;6.9352,4.1094,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;1.5057,4.2509,0;
Duplicates	ChEBI177627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177627.sdf