CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34308 (10848)

Formula C₂₁H₂₈O₄

MW 344.45

InChIKey PUKLDDOGISCFCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 3.0174

PSA 71.44

MR 95.4108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.77167

PM7_Total_Energy_ev -4139.61326

PM7_Electronic_Energy_ev -36269.63596

PM7_Dipole_Debye 4.58139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 334.05

PM7_COSMO_Volue_cubic_ang 430.08

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.691

PM7_Global_Hardness_ev 4.8455

PM7_Global_Softness_ev 0.20637705087194305

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.211375

PM7_Electrophilicity_ev 2.5401385047982665

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(=O)C)O)C

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

InChI 1/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3

InChI_3D 1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,21,6,9,7,11,10,12,1,8,5,2,3,14,15,4,13,16,18,17,24,22,23,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s4;s9s13;s11s14;s2s10s13;s5s12;s8s15s17;s5;s16;s18;d3;d4;d5;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;1.7301,3.0186,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.2608,4.8362,0;

Duplicates ChEBI34308

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34308.sdf

Formula	C₂₁H₂₈O₄
MW	344.45
InChIKey	PUKLDDOGISCFCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	3.0174
PSA	71.44
MR	95.4108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.77167
PM7_Total_Energy_ev	-4139.61326
PM7_Electronic_Energy_ev	-36269.63596
PM7_Dipole_Debye	4.58139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	334.05
PM7_COSMO_Volue_cubic_ang	430.08
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.691
PM7_Global_Hardness_ev	4.8455
PM7_Global_Softness_ev	0.20637705087194305
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.211375
PM7_Electrophilicity_ev	2.5401385047982665
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(=O)C)O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI	1/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3
InChI_3D	1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,21,6,9,7,11,10,12,1,8,5,2,3,14,15,4,13,16,18,17,24,22,23,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s4;s9s13;s11s14;s2s10s13;s5s12;s8s15s17;s5;s16;s18;d3;d4;d5;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;1.7301,3.0186,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.2608,4.8362,0;
Duplicates	ChEBI34308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34308.sdf