CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186189_s0 (100737)

Formula C₂₇H₄₂O₅

MW 446.63

InChIKey PEIQVFBLXUEBGA-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 3

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 3.32

logP 4.6032

PSA 94.83

MR 126.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.53594

PM7_Total_Energy_ev -5361.36492

PM7_Electronic_Energy_ev -52846.76164

PM7_Dipole_Debye 5.26877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -0.071

PM7_COSMO_Area_square_ang 451.97

PM7_COSMO_Volue_cubic_ang 576.02

PM7_Electron_Affinity_ev 0.071

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 9.733

PM7_Global_Hardness_ev 4.8665

PM7_Global_Softness_ev 0.20548648926333093

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -1.216625

PM7_Electrophilicity_ev 2.504767928696188

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

SMILES C1=C2CC(C3C4CCC(C4(C(CC3C2(CCC1=O)C)O)C)C(C)CCCC(C(=O)O)C)O

Canonical_SMILES O=C1CC[C@]2(C(=C1)C[C@@H]([C@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)C)O)C

InChI 1/C27H42O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H42O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/t15-,16-,19-,20+,21+,22+,23+,24-,26+,27-/m1/s1

AuxInfo 1/1/N:22,21,19,20,23,25,24,9,8,6,7,1,5,10,27,26,2,3,14,11,12,15,16,13,4,17,18,28,31,32,29,30/E:(31,32)/F:22,21,19,20,23,25,24,9,8,6,7,1,5,10,27,26,2,3,14,11,12,15,16,13,4,17,18,28,31,32,30,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;s8;;s8;s10;s11s12;s9;s5s13;s10;s2s7s12;s11s14s16;s17;s18;;;;s23;s23;s4s21s24;s14s22s25;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;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;s32;/rC:.8679,-.4977,0;1.7371,0,0;;7.7938,6.1793,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;7.1493,6.9439,0;4.0908,4.366,0;-.8653,-.5013,0;8.7782,6.3551,0;7.4539,5.2389,0;4.0711,-1.643,0;2.3515,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;6.7069,5.9171,0;6.0624,6.6817,0;4.5332,5.3928,0;5.1777,4.6282,0;6.8271,7.3262,0;3.7085,4.0437,0;7.7761,4.8566,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI186189_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186189_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186189_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186189_s0.sdf

Formula	C₂₇H₄₂O₅
MW	446.63
InChIKey	PEIQVFBLXUEBGA-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	3
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	3.32
logP	4.6032
PSA	94.83
MR	126.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.53594
PM7_Total_Energy_ev	-5361.36492
PM7_Electronic_Energy_ev	-52846.76164
PM7_Dipole_Debye	5.26877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-0.071
PM7_COSMO_Area_square_ang	451.97
PM7_COSMO_Volue_cubic_ang	576.02
PM7_Electron_Affinity_ev	0.071
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	9.733
PM7_Global_Hardness_ev	4.8665
PM7_Global_Softness_ev	0.20548648926333093
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-1.216625
PM7_Electrophilicity_ev	2.504767928696188
OPENEYE_Name	(2~{R},6~{R})-6-[(7~{S},8~{S},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid
SMILES	C1=C2CC(C3C4CCC(C4(C(CC3C2(CCC1=O)C)O)C)C(C)CCCC(C(=O)O)C)O
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C[C@@H]([C@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)C)O)C
InChI	1/C27H42O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H42O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/t15-,16-,19-,20+,21+,22+,23+,24-,26+,27-/m1/s1
AuxInfo	1/1/N:22,21,19,20,23,25,24,9,8,6,7,1,5,10,27,26,2,3,14,11,12,15,16,13,4,17,18,28,31,32,29,30/E:(31,32)/F:22,21,19,20,23,25,24,9,8,6,7,1,5,10,27,26,2,3,14,11,12,15,16,13,4,17,18,28,31,32,30,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;s8;;s8;s10;s11s12;s9;s5s13;s10;s2s7s12;s11s14s16;s17;s18;;;;s23;s23;s4s21s24;s14s22s25;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;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;s32;/rC:.8679,-.4977,0;1.7371,0,0;;7.7938,6.1793,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;7.1493,6.9439,0;4.0908,4.366,0;-.8653,-.5013,0;8.7782,6.3551,0;7.4539,5.2389,0;4.0711,-1.643,0;2.3515,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;6.7069,5.9171,0;6.0624,6.6817,0;4.5332,5.3928,0;5.1777,4.6282,0;6.8271,7.3262,0;3.7085,4.0437,0;7.7761,4.8566,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI186189_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186189_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186189_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186189_s0.sdf