CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34475 (10987)

Formula C₂₂H₃₀O₃

MW 342.48

InChIKey NUSUWEUUEXDJDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.1485

PSA 51.21

MR 99.018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.66872

PM7_Total_Energy_ev -3994.23401

PM7_Electronic_Energy_ev -35826.2527

PM7_Dipole_Debye 3.56005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 344.41

PM7_COSMO_Volue_cubic_ang 439.84

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 2.520930412371134

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

SMILES C1=C2C(CC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(=O)C)C)C

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

InChI 1/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3

InChI_3D 1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1

AuxInfo 1/0/N:20,19,21,22,9,10,6,8,11,1,7,12,5,3,16,14,15,2,4,13,17,18,25,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s6;;s9;;s2s11;s4;s5s9;s10;s11s13s15;s2s8s13;s7s14s15;s5;s12;s17;s18;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.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;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;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;

Duplicates ChEBI34475

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34475.sdf

Formula	C₂₂H₃₀O₃
MW	342.48
InChIKey	NUSUWEUUEXDJDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.1485
PSA	51.21
MR	99.018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.66872
PM7_Total_Energy_ev	-3994.23401
PM7_Electronic_Energy_ev	-35826.2527
PM7_Dipole_Debye	3.56005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	344.41
PM7_COSMO_Volue_cubic_ang	439.84
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	2.520930412371134
OPENEYE_Name	(6~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=C2C(CC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(=O)C)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3
InChI_3D	1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1
AuxInfo	1/0/N:20,19,21,22,9,10,6,8,11,1,7,12,5,3,16,14,15,2,4,13,17,18,25,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s6;;s9;;s2s11;s4;s5s9;s10;s11s13s15;s2s8s13;s7s14s15;s5;s12;s17;s18;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.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;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;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;
Duplicates	ChEBI34475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34475.sdf