CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197244 (2540104)

Formula C₂₅H₄₂O₄

MW 406.6

InChIKey FHBIBFSCEQKJBY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.7239

PSA 77.76

MR 117.668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.77024

PM7_Total_Energy_ev -4821.4896

PM7_Electronic_Energy_ev -47664.89955

PM7_Dipole_Debye 2.27986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 422.13

PM7_COSMO_Volue_cubic_ang 536.66

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 10.736

PM7_Global_Hardness_ev 5.368

PM7_Global_Softness_ev 0.18628912071535023

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.342

PM7_Electrophilicity_ev 1.9478696907600597

OPENEYE_Name (4~{R})-4-[(3~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{S},13~{R},14~{R},17~{R})-6-ethyl-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C(=O)(CCC(C1CCC2C1CCC3C2C(C(C4C3(CCC(C4)O)C)CC)O)C)O

Canonical_SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@H]3CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCC(=O)O)C

InChI 1/C25H42O4/c1-4-16-21-13-15(26)11-12-25(21,3)20-9-8-18-17(14(2)5-10-22(27)28)6-7-19(18)23(20)24(16)29/h14-21,23-24,26,29H,4-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H42O4/c1-4-16-21-13-15(26)11-12-25(21,3)20-9-8-18-17(14(2)5-10-22(27)28)6-7-19(18)23(20)24(16)29/h14-21,23-24,26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18-,19-,20+,21+,23+,24-,25-/m1/s1

AuxInfo 1/1/N:20,21,19,23,24,5,4,2,3,22,6,7,8,25,16,15,14,10,9,11,12,1,13,17,18,28,26,27,29/E:(27,28)/F:20,21,19,23,24,5,4,2,3,22,6,7,8,25,16,15,14,10,9,11,12,1,13,17,18,28,27,26,29/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;s4;s2s9;s3;s8;s9s11;s5s10;s12;s6s8;s13s15;s7s11s12;s18;;;s1;s15s20;s22;s14s21s24;d1;s1;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:2.1574,6.6598,0;3.4743,3.0237,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6037,-.4989,0;;3.4748,.0023,0;1.7358,1.0056,0;.8686,.5076,0;4.3701,-2.6065,0;4.8555,5.0105,0;2.8019,5.8952,0;3.7278,-1.8401,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;4.4598,.1747,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8477,1.5077,0;3.9158,2.2687,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;2.2824,-.882,0;-.4925,.0863,0;3.6452,-.4678,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.9869,-2.9277,0;4.6913,-2.9898,0;4.7533,-2.2854,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.3446,-2.1613,0;4.111,-1.519,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;4.7807,-.2087,0;

Duplicates CHEMBL5197244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197244.sdf

Formula	C₂₅H₄₂O₄
MW	406.6
InChIKey	FHBIBFSCEQKJBY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.7239
PSA	77.76
MR	117.668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.77024
PM7_Total_Energy_ev	-4821.4896
PM7_Electronic_Energy_ev	-47664.89955
PM7_Dipole_Debye	2.27986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	422.13
PM7_COSMO_Volue_cubic_ang	536.66
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	10.736
PM7_Global_Hardness_ev	5.368
PM7_Global_Softness_ev	0.18628912071535023
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.342
PM7_Electrophilicity_ev	1.9478696907600597
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{S},13~{R},14~{R},17~{R})-6-ethyl-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C(=O)(CCC(C1CCC2C1CCC3C2C(C(C4C3(CCC(C4)O)C)CC)O)C)O
Canonical_SMILES	CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@H]3CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCC(=O)O)C
InChI	1/C25H42O4/c1-4-16-21-13-15(26)11-12-25(21,3)20-9-8-18-17(14(2)5-10-22(27)28)6-7-19(18)23(20)24(16)29/h14-21,23-24,26,29H,4-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H42O4/c1-4-16-21-13-15(26)11-12-25(21,3)20-9-8-18-17(14(2)5-10-22(27)28)6-7-19(18)23(20)24(16)29/h14-21,23-24,26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18-,19-,20+,21+,23+,24-,25-/m1/s1
AuxInfo	1/1/N:20,21,19,23,24,5,4,2,3,22,6,7,8,25,16,15,14,10,9,11,12,1,13,17,18,28,26,27,29/E:(27,28)/F:20,21,19,23,24,5,4,2,3,22,6,7,8,25,16,15,14,10,9,11,12,1,13,17,18,28,27,26,29/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;s4;s2s9;s3;s8;s9s11;s5s10;s12;s6s8;s13s15;s7s11s12;s18;;;s1;s15s20;s22;s14s21s24;d1;s1;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:2.1574,6.6598,0;3.4743,3.0237,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6037,-.4989,0;;3.4748,.0023,0;1.7358,1.0056,0;.8686,.5076,0;4.3701,-2.6065,0;4.8555,5.0105,0;2.8019,5.8952,0;3.7278,-1.8401,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;4.4598,.1747,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8477,1.5077,0;3.9158,2.2687,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;2.2824,-.882,0;-.4925,.0863,0;3.6452,-.4678,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.9869,-2.9277,0;4.6913,-2.9898,0;4.7533,-2.2854,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.3446,-2.1613,0;4.111,-1.519,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;4.7807,-.2087,0;
Duplicates	CHEMBL5197244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197244.sdf