CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193387 (106731)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey JBTKFLIEKACQQE-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.759

PSA 91.67

MR 96.9446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.55132

PM7_Total_Energy_ev -4434.61445

PM7_Electronic_Energy_ev -38643.78732

PM7_Dipole_Debye 3.64961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 344.15

PM7_COSMO_Volue_cubic_ang 440.81

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -5.3205

PM7_Electronigativity_ev 5.3205

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 3.156877467380395

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(=O)C(=O)O

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

InChI 1/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,20-,21-/m0/s1

AuxInfo 1/1/N:20,21,6,8,11,10,7,9,1,12,2,3,14,15,13,17,16,4,5,18,19,22,26,23,24,25/E:(25,26)/F:20,21,6,8,11,10,7,9,1,12,2,3,14,15,13,17,16,4,5,18,19,22,26,23,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s3;s6;s7;;s10;;s4s10;s8;s11s14;s14;s12s16;s2s9s16;s12s13s15;s18;s19;d3;d4;d5;s5;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;6.0059,5.3067,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;5.0214,5.4822,0;6.6501,6.0715,0;1.9981,4.1641,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;6.48,6.5417,0;1.5057,4.2509,0;

Duplicates ChEBI193387

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193387.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	JBTKFLIEKACQQE-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.759
PSA	91.67
MR	96.9446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.55132
PM7_Total_Energy_ev	-4434.61445
PM7_Electronic_Energy_ev	-38643.78732
PM7_Dipole_Debye	3.64961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	344.15
PM7_COSMO_Volue_cubic_ang	440.81
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-5.3205
PM7_Electronigativity_ev	5.3205
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	3.156877467380395
OPENEYE_Name	2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-acetic acid
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(=O)C(=O)O
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C(=O)O)C)C
InChI	1/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,20-,21-/m0/s1
AuxInfo	1/1/N:20,21,6,8,11,10,7,9,1,12,2,3,14,15,13,17,16,4,5,18,19,22,26,23,24,25/E:(25,26)/F:20,21,6,8,11,10,7,9,1,12,2,3,14,15,13,17,16,4,5,18,19,22,26,23,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s3;s6;s7;;s10;;s4s10;s8;s11s14;s14;s12s16;s2s9s16;s12s13s15;s18;s19;d3;d4;d5;s5;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;6.0059,5.3067,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;5.0214,5.4822,0;6.6501,6.0715,0;1.9981,4.1641,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;6.48,6.5417,0;1.5057,4.2509,0;
Duplicates	ChEBI193387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193387.sdf