CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6715 (3003)

Formula C₂₂H₃₂O₃

MW 344.49

InChIKey FRQMUZJSZHZSGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.0844

PSA 54.37

MR 100.018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.37701

PM7_Total_Energy_ev -4021.33985

PM7_Electronic_Energy_ev -36678.85242

PM7_Dipole_Debye 3.49047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 347.56

PM7_COSMO_Volue_cubic_ang 446.83

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 2.44475163884052

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

SMILES C1=C2C(CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)O)C)C

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

InChI 1/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3

InChI_3D 1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:20,19,21,22,5,8,7,6,10,9,11,1,12,4,3,15,13,14,2,16,18,17,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;;s7;s8;;s2s11;s8;s7;s11s13s14;s2s6s13;s4s9;s10s14s17;s4;s12;s16;s18;d3;d4;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;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;4.2608,4.8362,0;

Duplicates ChEBI6715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6715.sdf

Formula	C₂₂H₃₂O₃
MW	344.49
InChIKey	FRQMUZJSZHZSGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.0844
PSA	54.37
MR	100.018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.37701
PM7_Total_Energy_ev	-4021.33985
PM7_Electronic_Energy_ev	-36678.85242
PM7_Dipole_Debye	3.49047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	347.56
PM7_COSMO_Volue_cubic_ang	446.83
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	2.44475163884052
OPENEYE_Name	(6~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI	1/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
InChI_3D	1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:20,19,21,22,5,8,7,6,10,9,11,1,12,4,3,15,13,14,2,16,18,17,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;;s7;s8;;s2s11;s8;s7;s11s13s14;s2s6s13;s4s9;s10s14s17;s4;s12;s16;s18;d3;d4;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;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;4.2608,4.8362,0;
Duplicates	ChEBI6715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6715.sdf