CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34174 (10732)

Formula C₂₀H₂₈O

MW 284.44

InChIKey SPKAUGWCKWXQFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 5.2186

PSA 17.07

MR 88.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.06814

PM7_Total_Energy_ev -3130.85285

PM7_Electronic_Energy_ev -26616.65425

PM7_Dipole_Debye 5.1036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 309.63

PM7_COSMO_Volue_cubic_ang 380.25

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.2375927641738365

OPENEYE_Name (8~{R},9~{S},10~{R})-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C4=C(CCC3C2(CCC1=O)C)C(CC4)(C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CCC2=C1CCC2(C)C)C

InChI 1/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3

InChI_3D 1S/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3/t15-,18-,20-/m0/s1

AuxInfo 1/0/N:19,20,18,6,10,8,12,9,7,11,13,1,2,5,14,3,4,15,17,16,21/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3s10;s12s14;s2s13s15;s4s11;s16;s17;s17;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;4.3477,1.5084,0;4.349,2.5184,0;;2.6037,-.4989,0;6.0915,1.5061,0;3.4743,3.0237,0;0,1.0056,0;3.4748,.0023,0;6.0928,2.5162,0;2.5967,2.5196,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2187,3.0279,0;.8686,.5076,0;4.0908,4.366,0;6.3461,4.3663,0;-.8653,-.5013,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.4732,4.6882,0;3.7085,4.0437,0;3.7686,4.7483,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6682,4.7488,0;

Duplicates ChEBI34174

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34174.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34174.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34174.sdf

Formula	C₂₀H₂₈O
MW	284.44
InChIKey	SPKAUGWCKWXQFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	5.2186
PSA	17.07
MR	88.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.06814
PM7_Total_Energy_ev	-3130.85285
PM7_Electronic_Energy_ev	-26616.65425
PM7_Dipole_Debye	5.1036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	309.63
PM7_COSMO_Volue_cubic_ang	380.25
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.2375927641738365
OPENEYE_Name	(8~{R},9~{S},10~{R})-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C4=C(CCC3C2(CCC1=O)C)C(CC4)(C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CCC2=C1CCC2(C)C)C
InChI	1/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3
InChI_3D	1S/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3/t15-,18-,20-/m0/s1
AuxInfo	1/0/N:19,20,18,6,10,8,12,9,7,11,13,1,2,5,14,3,4,15,17,16,21/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3s10;s12s14;s2s13s15;s4s11;s16;s17;s17;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;4.3477,1.5084,0;4.349,2.5184,0;;2.6037,-.4989,0;6.0915,1.5061,0;3.4743,3.0237,0;0,1.0056,0;3.4748,.0023,0;6.0928,2.5162,0;2.5967,2.5196,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2187,3.0279,0;.8686,.5076,0;4.0908,4.366,0;6.3461,4.3663,0;-.8653,-.5013,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.4732,4.6882,0;3.7085,4.0437,0;3.7686,4.7483,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6682,4.7488,0;
Duplicates	ChEBI34174
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34174.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34174.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34174.sdf