CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187009 (101470)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey ZWJKADHYMMKURY-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

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 2.56

logP 3.6569

PSA 94.83

MR 112.801

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.12802

PM7_Total_Energy_ev -4939.67211

PM7_Electronic_Energy_ev -48202.02521

PM7_Dipole_Debye 7.0339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev 0.731

PM7_COSMO_Area_square_ang 393.19

PM7_COSMO_Volue_cubic_ang 514.4

PM7_Electron_Affinity_ev -0.731

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 10.172

PM7_Global_Hardness_ev 5.086

PM7_Global_Softness_ev 0.19661816751867872

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.2715

PM7_Electrophilicity_ev 1.8645325403067243

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

SMILES C1(=O)CC(C2(C1C3CCC4CC(CCC4(C3CC2O)C)O)C)C(C)CCC(=O)O

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

InChI 1/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17-,18+,20+,22+,23+,24+/m1/s1

AuxInfo 1/1/N:21,19,20,23,4,5,22,6,7,8,3,9,24,11,15,12,14,13,1,16,2,10,17,18,28,25,29,26,27/E:(28,29)/F:21,19,20,23,4,5,22,6,7,8,3,9,24,11,15,12,14,13,1,16,2,10,17,18,28,25,29,27,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;;s1;s4s8;s5s10;s9s12;s3;s6s8;s9;s7s11s13;s10s14s16;s17;s18;;s2;s22;s14s21s23;d1;d2;s2;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;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:6.0915,1.5061,0;6.3847,6.2994,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;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;6.7977,.7981,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;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 ChEBI187009

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187009.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	ZWJKADHYMMKURY-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
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	2.56
logP	3.6569
PSA	94.83
MR	112.801
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.12802
PM7_Total_Energy_ev	-4939.67211
PM7_Electronic_Energy_ev	-48202.02521
PM7_Dipole_Debye	7.0339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	0.731
PM7_COSMO_Area_square_ang	393.19
PM7_COSMO_Volue_cubic_ang	514.4
PM7_Electron_Affinity_ev	-0.731
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	10.172
PM7_Global_Hardness_ev	5.086
PM7_Global_Softness_ev	0.19661816751867872
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.2715
PM7_Electrophilicity_ev	1.8645325403067243
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{R},17~{R})-3,12-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)CC(C2(C1C3CCC4CC(CCC4(C3CC2O)C)O)C)C(C)CCC(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@@H]1C(=O)C[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17-,18+,20+,22+,23+,24+/m1/s1
AuxInfo	1/1/N:21,19,20,23,4,5,22,6,7,8,3,9,24,11,15,12,14,13,1,16,2,10,17,18,28,25,29,26,27/E:(28,29)/F:21,19,20,23,4,5,22,6,7,8,3,9,24,11,15,12,14,13,1,16,2,10,17,18,28,25,29,27,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;;s1;s4s8;s5s10;s9s12;s3;s6s8;s9;s7s11s13;s10s14s16;s17;s18;;s2;s22;s14s21s23;d1;d2;s2;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;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:6.0915,1.5061,0;6.3847,6.2994,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;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;6.7977,.7981,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;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	ChEBI187009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187009.sdf