CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194923 (2537578)

Formula C₂₀H₂₈O

MW 284.44

InChIKey QXEURENTQIAFIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 4.03

logP 5.0745

PSA 17.07

MR 88.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.22482

PM7_Total_Energy_ev -3130.44983

PM7_Electronic_Energy_ev -26952.80021

PM7_Dipole_Debye 4.6514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 307.03

PM7_COSMO_Volue_cubic_ang 382.89

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 9.76

PM7_Global_Hardness_ev 4.88

PM7_Global_Softness_ev 0.20491803278688525

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.22

PM7_Electrophilicity_ev 2.4370009221311477

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S})-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=C2CCC3C4CCC(=C)C4(CCC3C2(CCC1=O)C)C

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

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

InChI_3D 1S/C20H28O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h12,16-18H,1,4-11H2,2-3H3/t16-,17-,18-,19+,20-/m0/s1

AuxInfo 1/0/N:5,20,19,8,6,9,11,7,12,10,13,1,4,2,3,14,15,16,18,17,21/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s4;s6;s7;s8;;s12;s9;s11s14;s12s14;s2s10s16;s4s13s15;s17;s18;d3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/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;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;.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;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates CHEMBL5194923

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194923.sdf

Formula	C₂₀H₂₈O
MW	284.44
InChIKey	QXEURENTQIAFIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	4.03
logP	5.0745
PSA	17.07
MR	88.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.22482
PM7_Total_Energy_ev	-3130.44983
PM7_Electronic_Energy_ev	-26952.80021
PM7_Dipole_Debye	4.6514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	307.03
PM7_COSMO_Volue_cubic_ang	382.89
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	9.76
PM7_Global_Hardness_ev	4.88
PM7_Global_Softness_ev	0.20491803278688525
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.22
PM7_Electrophilicity_ev	2.4370009221311477
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S})-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=C2CCC3C4CCC(=C)C4(CCC3C2(CCC1=O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=C)C)C
InChI	1/C20H28O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h12,16-18H,1,4-11H2,2-3H3
InChI_3D	1S/C20H28O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h12,16-18H,1,4-11H2,2-3H3/t16-,17-,18-,19+,20-/m0/s1
AuxInfo	1/0/N:5,20,19,8,6,9,11,7,12,10,13,1,4,2,3,14,15,16,18,17,21/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s4;s6;s7;s8;;s12;s9;s11s14;s12s14;s2s10s16;s4s13s15;s17;s18;d3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/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;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;.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;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	CHEMBL5194923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194923.sdf