CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188205 (102562)

Formula C₂₄H₃₆O₅

MW 404.55

InChIKey IQVARJFISHWEFV-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 8

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 1.74

logP 3.7211

PSA 94.83

MR 112.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.40114

PM7_Total_Energy_ev -4912.32918

PM7_Electronic_Energy_ev -46106.75536

PM7_Dipole_Debye 5.54129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 398.83

PM7_COSMO_Volue_cubic_ang 511.56

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 9.762

PM7_Global_Hardness_ev 4.881

PM7_Global_Softness_ev 0.2048760499897562

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.22025

PM7_Electrophilicity_ev 2.2225941405449703

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

SMILES C12=C3CCC4CC(CCC4(C3CC(C1(C(CC2=O)C(C)CCC(=O)O)C)O)C)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@]([C@H](C[C@H]21)O)(C)[C@H](CC3=O)[C@@H](CCC(=O)O)C)C

InChI 1/C24H36O5/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/h13-15,17-18,20,25,27H,4-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H36O5/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/h13-15,17-18,20,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,17-,18+,20+,23+,24+/m1/s1

AuxInfo 1/1/N:21,20,19,23,7,5,22,8,9,11,6,10,24,13,15,2,14,12,3,16,4,1,18,17,28,25,29,26,27/E:(28,29)/F:21,20,19,23,7,5,22,8,9,11,6,10,24,13,15,2,14,12,3,16,4,1,18,17,28,25,29,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;;s8;;;s2s10;s7s11;s6;s8s11;s10;s1s14s16;s9s12s13;s17;s18;;s4;s22;s14s21s23;d3;d4;s4;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:4.3477,1.5084,0;3.4759,1.0071,0;6.0915,1.5061,0;2.1574,6.6598,0;3.4748,.0023,0;6.0928,2.5162,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;3.4743,3.0237,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;6.7977,.7981,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.3515,4.366,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;-.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;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI188205

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188205.sdf

Formula	C₂₄H₃₆O₅
MW	404.55
InChIKey	IQVARJFISHWEFV-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	8
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	1.74
logP	3.7211
PSA	94.83
MR	112.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.40114
PM7_Total_Energy_ev	-4912.32918
PM7_Electronic_Energy_ev	-46106.75536
PM7_Dipole_Debye	5.54129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	398.83
PM7_COSMO_Volue_cubic_ang	511.56
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	9.762
PM7_Global_Hardness_ev	4.881
PM7_Global_Softness_ev	0.2048760499897562
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.22025
PM7_Electrophilicity_ev	2.2225941405449703
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},9~{R},10~{S},12~{S},13~{R},17~{R})-3,12-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C12=C3CCC4CC(CCC4(C3CC(C1(C(CC2=O)C(C)CCC(=O)O)C)O)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@]([C@H](C[C@H]21)O)(C)[C@H](CC3=O)[C@@H](CCC(=O)O)C)C
InChI	1/C24H36O5/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/h13-15,17-18,20,25,27H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H36O5/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/h13-15,17-18,20,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,17-,18+,20+,23+,24+/m1/s1
AuxInfo	1/1/N:21,20,19,23,7,5,22,8,9,11,6,10,24,13,15,2,14,12,3,16,4,1,18,17,28,25,29,26,27/E:(28,29)/F:21,20,19,23,7,5,22,8,9,11,6,10,24,13,15,2,14,12,3,16,4,1,18,17,28,25,29,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;;s8;;;s2s10;s7s11;s6;s8s11;s10;s1s14s16;s9s12s13;s17;s18;;s4;s22;s14s21s23;d3;d4;s4;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:4.3477,1.5084,0;3.4759,1.0071,0;6.0915,1.5061,0;2.1574,6.6598,0;3.4748,.0023,0;6.0928,2.5162,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;3.4743,3.0237,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;6.7977,.7981,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.3515,4.366,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;-.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;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI188205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188205.sdf