CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186193 (2528021)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey NYFPYTJBDWSSKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.0453

PSA 37.3

MR 89.6918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.88825

PM7_Total_Energy_ev -3425.61934

PM7_Electronic_Energy_ev -29314.20408

PM7_Dipole_Debye 5.38393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 315.39

PM7_COSMO_Volue_cubic_ang 394.04

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.758

PM7_Global_Hardness_ev 4.879

PM7_Global_Softness_ev 0.20496003279360525

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -1.21975

PM7_Electrophilicity_ev 2.4475065587210496

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},16~{R})-16-hydroxy-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)O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=C)O)C)C

InChI 1/C20H28O2/c1-12-18(22)11-17-15-5-4-13-10-14(21)6-8-20(13,3)16(15)7-9-19(12,17)2/h10,15-18,22H,1,4-9,11H2,2-3H3

InChI_3D 1S/C20H28O2/c1-12-18(22)11-17-15-5-4-13-10-14(21)6-8-20(13,3)16(15)7-9-19(12,17)2/h10,15-18,22H,1,4-9,11H2,2-3H3/t15-,16+,17+,18-,19-,20+/m1/s1

AuxInfo 1/0/N:5,20,19,6,8,7,10,9,11,1,12,4,2,3,14,15,16,13,18,17,21,22/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s6;s7;;s10;;s4s12;s8;s10s14;s12s14;s2s9s15;s4s11s16;s17;s18;d3;s13;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;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;-.8653,-.5013,0;6.439,3.4544,0;.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;6.9318,3.539,0;

Duplicates CHEMBL5186193

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186193.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186193.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186193.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	NYFPYTJBDWSSKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.0453
PSA	37.3
MR	89.6918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.88825
PM7_Total_Energy_ev	-3425.61934
PM7_Electronic_Energy_ev	-29314.20408
PM7_Dipole_Debye	5.38393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	315.39
PM7_COSMO_Volue_cubic_ang	394.04
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.758
PM7_Global_Hardness_ev	4.879
PM7_Global_Softness_ev	0.20496003279360525
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-1.21975
PM7_Electrophilicity_ev	2.4475065587210496
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},16~{R})-16-hydroxy-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)O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=C)O)C)C
InChI	1/C20H28O2/c1-12-18(22)11-17-15-5-4-13-10-14(21)6-8-20(13,3)16(15)7-9-19(12,17)2/h10,15-18,22H,1,4-9,11H2,2-3H3
InChI_3D	1S/C20H28O2/c1-12-18(22)11-17-15-5-4-13-10-14(21)6-8-20(13,3)16(15)7-9-19(12,17)2/h10,15-18,22H,1,4-9,11H2,2-3H3/t15-,16+,17+,18-,19-,20+/m1/s1
AuxInfo	1/0/N:5,20,19,6,8,7,10,9,11,1,12,4,2,3,14,15,16,13,18,17,21,22/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s6;s7;;s10;;s4s12;s8;s10s14;s12s14;s2s9s15;s4s11s16;s17;s18;d3;s13;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;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;-.8653,-.5013,0;6.439,3.4544,0;.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;6.9318,3.539,0;
Duplicates	CHEMBL5186193
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186193.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186193.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186193.sdf