CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191560 (2533896)

Formula C₂₂H₃₂O₃

MW 344.49

InChIKey LGWNUZJRDYQOKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.6735

PSA 35.53

MR 100.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.3784

PM7_Total_Energy_ev -4020.1533

PM7_Electronic_Energy_ev -35834.46014

PM7_Dipole_Debye 4.55318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 360.84

PM7_COSMO_Volue_cubic_ang 451.09

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 2.430260244851962

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC(C4=C)OCOC)C

Canonical_SMILES COCO[C@@H]1C[C@@H]2[C@](C1=C)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

InChI 1/C22H32O3/c1-14-20(25-13-24-4)12-19-17-6-5-15-11-16(23)7-9-22(15,3)18(17)8-10-21(14,19)2/h11,17-20H,1,5-10,12-13H2,2-4H3

InChI_3D 1S/C22H32O3/c1-14-20(25-13-24-4)12-19-17-6-5-15-11-16(23)7-9-22(15,3)18(17)8-10-21(14,19)2/h11,17-20H,1,5-10,12-13H2,2-4H3/t17-,18+,19+,20-,21-,22+/m1/s1

AuxInfo 1/0/N:5,20,19,21,6,8,7,10,9,11,1,12,22,4,2,3,14,15,16,13,18,17,23,25,24/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s6;s7;;s10;;s4s12;s8;s10s14;s12s14;s2s9s15;s4s11s16;s17;s18;;;d3;s13s22;s21s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;5.2185,4.0279,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.7372,6.9725,0;7.0448,5.0962,0;-.8653,-.5013,0;6.6986,4.158,0;7.391,6.0343,0;.8677,-.9977,0;4.7855,4.2778,0;5.6515,4.278,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;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;7.2681,7.1456,0;8.2063,6.7994,0;7.9103,7.4416,0;6.5757,5.2693,0;7.5139,4.9231,0;

Duplicates CHEMBL5191560

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191560.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191560.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191560.sdf

Formula	C₂₂H₃₂O₃
MW	344.49
InChIKey	LGWNUZJRDYQOKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.6735
PSA	35.53
MR	100.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.3784
PM7_Total_Energy_ev	-4020.1533
PM7_Electronic_Energy_ev	-35834.46014
PM7_Dipole_Debye	4.55318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	360.84
PM7_COSMO_Volue_cubic_ang	451.09
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	2.430260244851962
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},16~{R})-16-(methoxymethoxy)-10,13-dimethyl-17-methylene-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC(C4=C)OCOC)C
Canonical_SMILES	COCO[C@@H]1C[C@@H]2[C@](C1=C)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C22H32O3/c1-14-20(25-13-24-4)12-19-17-6-5-15-11-16(23)7-9-22(15,3)18(17)8-10-21(14,19)2/h11,17-20H,1,5-10,12-13H2,2-4H3
InChI_3D	1S/C22H32O3/c1-14-20(25-13-24-4)12-19-17-6-5-15-11-16(23)7-9-22(15,3)18(17)8-10-21(14,19)2/h11,17-20H,1,5-10,12-13H2,2-4H3/t17-,18+,19+,20-,21-,22+/m1/s1
AuxInfo	1/0/N:5,20,19,21,6,8,7,10,9,11,1,12,22,4,2,3,14,15,16,13,18,17,23,25,24/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s6;s7;;s10;;s4s12;s8;s10s14;s12s14;s2s9s15;s4s11s16;s17;s18;;;d3;s13s22;s21s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;5.2185,4.0279,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.7372,6.9725,0;7.0448,5.0962,0;-.8653,-.5013,0;6.6986,4.158,0;7.391,6.0343,0;.8677,-.9977,0;4.7855,4.2778,0;5.6515,4.278,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;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;7.2681,7.1456,0;8.2063,6.7994,0;7.9103,7.4416,0;6.5757,5.2693,0;7.5139,4.9231,0;
Duplicates	CHEMBL5191560
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191560.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191560.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191560.sdf