CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193323_s0 (106677)

Formula C₂₄H₄₀O₆

MW 424.58

InChIKey TVLHFFLEOSSHFT-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.5636

PSA 118.22

MR 114.925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.37467

PM7_Total_Energy_ev -5262.06298

PM7_Electronic_Energy_ev -49983.15365

PM7_Dipole_Debye 0.86116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.093

PM7_LUMO_Energy_ev 0.729

PM7_COSMO_Area_square_ang 425.01

PM7_COSMO_Volue_cubic_ang 537.5

PM7_Electron_Affinity_ev -0.729

PM7_Ionization_Energy_ev 10.093

PM7_Energy_Gap_ev 10.822

PM7_Global_Hardness_ev 5.411

PM7_Global_Softness_ev 0.18480872297172427

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.35275

PM7_Electrophilicity_ev 2.025607466272408

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

SMILES C(=O)(CCCC(C1CCC2C1(CCC3C2C(CC4C3(C(CC(C4)O)O)C)O)C)O)O

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

InChI 1/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/t13-,14-,15+,16+,17+,18+,19+,20+,22+,23-,24+/m0/s1

AuxInfo 1/1/N:19,20,22,23,21,4,2,3,5,6,7,8,11,14,13,9,10,24,15,16,1,12,17,18,27,30,28,29,25,26/E:(29,30)/F:19,20,22,23,21,4,2,3,5,6,7,8,11,14,13,9,10,24,15,16,1,12,17,18,27,30,28,29,26,25/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s2;s3;s6s7;s9s10;s4;s6s8;s7s12;s8;s5s9s13;s10s11s16;s17;s18;s1;s21;s22;s13s23;d1;s1;s14;s15;s16;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;s30;/rC:1.5129,7.4244,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;2.6037,-.4989,0;0,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;.8679,1.5135,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;.5285,7.2486,0;1.8528,8.3649,0;-.5953,-1.6456,0;4.0711,-1.643,0;-.2596,2.8519,0;4.8555,5.0105,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;1.19,1.8959,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.7751,6.3376,0;2.5397,6.9821,0;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;3.8287,5.4528,0;3.7085,4.0437,0;1.5306,8.7472,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-.0895,3.3221,0;5.3257,4.8405,0;

Duplicates ChEBI193323_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193323_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193323_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193323_s0.sdf

Formula	C₂₄H₄₀O₆
MW	424.58
InChIKey	TVLHFFLEOSSHFT-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.5636
PSA	118.22
MR	114.925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.37467
PM7_Total_Energy_ev	-5262.06298
PM7_Electronic_Energy_ev	-49983.15365
PM7_Dipole_Debye	0.86116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.093
PM7_LUMO_Energy_ev	0.729
PM7_COSMO_Area_square_ang	425.01
PM7_COSMO_Volue_cubic_ang	537.5
PM7_Electron_Affinity_ev	-0.729
PM7_Ionization_Energy_ev	10.093
PM7_Energy_Gap_ev	10.822
PM7_Global_Hardness_ev	5.411
PM7_Global_Softness_ev	0.18480872297172427
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.35275
PM7_Electrophilicity_ev	2.025607466272408
OPENEYE_Name	(5~{R})-5-hydroxy-5-[(1~{R},3~{S},5~{S},7~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-1,3,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C(=O)(CCCC(C1CCC2C1(CCC3C2C(CC4C3(C(CC(C4)O)O)C)O)C)O)O
Canonical_SMILES	O[C@@H]1C[C@@H](O)[C@@]2([C@@H](C1)C[C@H]([C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCCC(=O)O)O)C)O)C
InChI	1/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/t13-,14-,15+,16+,17+,18+,19+,20+,22+,23-,24+/m0/s1
AuxInfo	1/1/N:19,20,22,23,21,4,2,3,5,6,7,8,11,14,13,9,10,24,15,16,1,12,17,18,27,30,28,29,25,26/E:(29,30)/F:19,20,22,23,21,4,2,3,5,6,7,8,11,14,13,9,10,24,15,16,1,12,17,18,27,30,28,29,26,25/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s2;s3;s6s7;s9s10;s4;s6s8;s7s12;s8;s5s9s13;s10s11s16;s17;s18;s1;s21;s22;s13s23;d1;s1;s14;s15;s16;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;s30;/rC:1.5129,7.4244,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;2.6037,-.4989,0;0,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;.8679,1.5135,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;.5285,7.2486,0;1.8528,8.3649,0;-.5953,-1.6456,0;4.0711,-1.643,0;-.2596,2.8519,0;4.8555,5.0105,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;1.19,1.8959,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.7751,6.3376,0;2.5397,6.9821,0;2.4196,5.573,0;3.1842,6.2175,0;3.0641,4.8083,0;3.8287,5.4528,0;3.7085,4.0437,0;1.5306,8.7472,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-.0895,3.3221,0;5.3257,4.8405,0;
Duplicates	ChEBI193323_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193323_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193323_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193323_s0.sdf