CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187218 (2529115)

Formula C₂₅H₃₃NO

MW 363.54

InChIKey SCYZIDLHSWFXAC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.6574

PSA 29.1

MR 118.709

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.87644

PM7_Total_Energy_ev -3998.15143

PM7_Electronic_Energy_ev -36917.6343

PM7_Dipole_Debye 3.26285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 391.71

PM7_COSMO_Volue_cubic_ang 482

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.6371655561091045

OPENEYE_Name (3~{Z})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]-5-methyl-indolin-2-one

SMILES c1cc2c(cc1C)C(=CCC3C(=C)CCC4C3(CCCC4(C)C)C)C(=O)N2

Canonical_SMILES C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cc(C)cc3)(C)CCCC2(C)C

InChI 1/C25H33NO/c1-16-7-11-21-19(15-16)18(23(27)26-21)9-10-20-17(2)8-12-22-24(3,4)13-6-14-25(20,22)5/h7,9,11,15,20,22H,2,6,8,10,12-14H2,1,3-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H33NO/c1-16-7-11-21-19(15-16)18(23(27)26-21)9-10-20-17(2)8-12-22-24(3,4)13-6-14-25(20,22)5/h7,9,11,15,20,22H,2,6,8,10,12-14H2,1,3-5H3,(H,26,27)/b18-9-/t20-,22-,25+/m0/s1

AuxInfo 1/1/N:21,10,23,24,22,14,1,12,11,25,2,13,16,15,3,5,9,7,4,17,6,18,8,20,19,26,27/E:(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;;d9;w7;s9;s12;;s14;s14;s9;s13;s15s17s18;s16s18;s5;s19;s20;s20;s11s17;s6s8;d8;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.9492,-1.5361,0;6.3213,-.6079,0;3.0028,-1.2636,0;6.5695,-2.3278,0;6.1994,-3.2628,0;3.2153,-3.6808,0;3.5919,-2.7492,0;3.8365,-4.4717,0;4.959,-1.6795,0;5.2031,-3.3983,0;4.5818,-2.6074,0;4.8343,-4.3308,0;-.8653,-.5013,0;5.5721,-2.468,0;6.5479,-4.6859,0;4.7782,-6.0799,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.8162,-.537,0;6.0124,-.2147,0;2.6682,-1.6351,0;6.9028,-1.9551,0;6.9949,-2.5905,0;6.6888,-3.3651,0;6.1817,-3.7625,0;2.8813,-4.0529,0;2.791,-3.4161,0;3.1027,-2.6456,0;3.6085,-2.2494,0;3.9916,-4.947,0;3.3955,-4.7073,0;4.9755,-1.1798,0;4.7083,-3.4703,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.5023,-1.9729,0;5.6418,-2.9631,0;6.0672,-2.3983,0;6.6494,-4.1963,0;6.4465,-5.1755,0;7.0375,-4.7873,0;5.278,-6.096,0;4.2785,-6.0639,0;4.7622,-6.5797,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;

Duplicates CHEMBL5187218;CHEMBL5196756

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187218.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187218.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187218.sdf

Formula	C₂₅H₃₃NO
MW	363.54
InChIKey	SCYZIDLHSWFXAC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.6574
PSA	29.1
MR	118.709
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.87644
PM7_Total_Energy_ev	-3998.15143
PM7_Electronic_Energy_ev	-36917.6343
PM7_Dipole_Debye	3.26285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	391.71
PM7_COSMO_Volue_cubic_ang	482
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.6371655561091045
OPENEYE_Name	(3~{Z})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]-5-methyl-indolin-2-one
SMILES	c1cc2c(cc1C)C(=CCC3C(=C)CCC4C3(CCCC4(C)C)C)C(=O)N2
Canonical_SMILES	C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cc(C)cc3)(C)CCCC2(C)C
InChI	1/C25H33NO/c1-16-7-11-21-19(15-16)18(23(27)26-21)9-10-20-17(2)8-12-22-24(3,4)13-6-14-25(20,22)5/h7,9,11,15,20,22H,2,6,8,10,12-14H2,1,3-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H33NO/c1-16-7-11-21-19(15-16)18(23(27)26-21)9-10-20-17(2)8-12-22-24(3,4)13-6-14-25(20,22)5/h7,9,11,15,20,22H,2,6,8,10,12-14H2,1,3-5H3,(H,26,27)/b18-9-/t20-,22-,25+/m0/s1
AuxInfo	1/1/N:21,10,23,24,22,14,1,12,11,25,2,13,16,15,3,5,9,7,4,17,6,18,8,20,19,26,27/E:(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;;d9;w7;s9;s12;;s14;s14;s9;s13;s15s17s18;s16s18;s5;s19;s20;s20;s11s17;s6s8;d8;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.9492,-1.5361,0;6.3213,-.6079,0;3.0028,-1.2636,0;6.5695,-2.3278,0;6.1994,-3.2628,0;3.2153,-3.6808,0;3.5919,-2.7492,0;3.8365,-4.4717,0;4.959,-1.6795,0;5.2031,-3.3983,0;4.5818,-2.6074,0;4.8343,-4.3308,0;-.8653,-.5013,0;5.5721,-2.468,0;6.5479,-4.6859,0;4.7782,-6.0799,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.8162,-.537,0;6.0124,-.2147,0;2.6682,-1.6351,0;6.9028,-1.9551,0;6.9949,-2.5905,0;6.6888,-3.3651,0;6.1817,-3.7625,0;2.8813,-4.0529,0;2.791,-3.4161,0;3.1027,-2.6456,0;3.6085,-2.2494,0;3.9916,-4.947,0;3.3955,-4.7073,0;4.9755,-1.1798,0;4.7083,-3.4703,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.5023,-1.9729,0;5.6418,-2.9631,0;6.0672,-2.3983,0;6.6494,-4.1963,0;6.4465,-5.1755,0;7.0375,-4.7873,0;5.278,-6.096,0;4.2785,-6.0639,0;4.7622,-6.5797,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;
Duplicates	CHEMBL5187218;CHEMBL5196756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187218.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187218.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187218.sdf