CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193288 (106651)

Formula C₂₄H₃₆O₅

MW 404.55

InChIKey GDUPOKRLCLDOHZ-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.577

PSA 94.83

MR 112.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.34175

PM7_Total_Energy_ev -4912.10209

PM7_Electronic_Energy_ev -46320.80329

PM7_Dipole_Debye 6.94818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 395.78

PM7_COSMO_Volue_cubic_ang 513.5

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 2.438760293360782

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

SMILES C1=C2C3CCC(C3(C(CC2C4(CCC(CC4C1=O)O)C)O)C)C(C)CCC(=O)O

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

InChI 1/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h11,13-14,16-19,21,25,27H,4-10,12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h11,13-14,16-19,21,25,27H,4-10,12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,19+,21+,23-,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,6,5,22,7,8,10,1,9,24,15,2,14,11,12,13,3,16,4,17,18,28,25,29,26,27/E:(28,29)/F:21,19,20,23,6,5,22,7,8,10,1,9,24,15,2,14,11,12,13,3,16,4,17,18,28,25,29,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;;;s2s5;s2s9;s3s10;s6;s7s10;s9;s8s12s13;s11s14s16;s17;s18;;s4;s22;s14s21s23;d3;d4;s4;s15;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.3847,6.2994,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;2.6036,-1.4989,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;3.9075,-.2483,0;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;2.1045,2.4317,0;2.4257,2.9894,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI193288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193288.sdf

Formula	C₂₄H₃₆O₅
MW	404.55
InChIKey	GDUPOKRLCLDOHZ-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.577
PSA	94.83
MR	112.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.34175
PM7_Total_Energy_ev	-4912.10209
PM7_Electronic_Energy_ev	-46320.80329
PM7_Dipole_Debye	6.94818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	395.78
PM7_COSMO_Volue_cubic_ang	513.5
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	2.438760293360782
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},9~{R},10~{R},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C3CCC(C3(C(CC2C4(CCC(CC4C1=O)O)C)O)C)C(C)CCC(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h11,13-14,16-19,21,25,27H,4-10,12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h11,13-14,16-19,21,25,27H,4-10,12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,19+,21+,23-,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,6,5,22,7,8,10,1,9,24,15,2,14,11,12,13,3,16,4,17,18,28,25,29,26,27/E:(28,29)/F:21,19,20,23,6,5,22,7,8,10,1,9,24,15,2,14,11,12,13,3,16,4,17,18,28,25,29,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;;;s2s5;s2s9;s3s10;s6;s7s10;s9;s8s12s13;s11s14s16;s17;s18;;s4;s22;s14s21s23;d3;d4;s4;s15;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.3847,6.2994,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;2.6036,-1.4989,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;3.9075,-.2483,0;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;2.1045,2.4317,0;2.4257,2.9894,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI193288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193288.sdf