CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190646 (2532896)

Formula C₂₄H₃₀ClNO₂

MW 399.96

InChIKey PHYJYVBREIORJJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.9732

PSA 49.33

MR 119.914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.94431

PM7_Total_Energy_ev -4396.77565

PM7_Electronic_Energy_ev -39840.40458

PM7_Dipole_Debye 4.1352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 396.61

PM7_COSMO_Volue_cubic_ang 495.7

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.969850012256404

OPENEYE_Name (3~{Z})-3-[2-[(1~{R},3~{R},4~{a}~{S},8~{a}~{S})-3-hydroxy-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]-7-chloro-indolin-2-one

SMILES c1cc2c(c(c1)Cl)NC(=O)C2=CCC3C(=C)C(CC4C3(CCCC4(C)C)C)O

Canonical_SMILES C=C1[C@H](O)C[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cccc3Cl)(C)CCCC2(C)C

InChI 1/C24H30ClNO2/c1-14-17(24(4)12-6-11-23(2,3)20(24)13-19(14)27)10-9-16-15-7-5-8-18(25)21(15)26-22(16)28/h5,7-9,17,19-20,27H,1,6,10-13H2,2-4H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H30ClNO2/c1-14-17(24(4)12-6-11-23(2,3)20(24)13-19(14)27)10-9-16-15-7-5-8-18(25)21(15)26-22(16)28/h5,7-9,17,19-20,27H,1,6,10-13H2,2-4H3,(H,26,28)/b16-9-/t17-,19+,20-,24+/m0/s1

AuxInfo 1/1/N:10,22,23,21,1,12,2,3,11,24,14,13,15,9,4,7,16,6,17,18,5,8,20,19,28,25,27,26/E:(2,3)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;;d9;w7;;s12;s12;;s9;s9s15;s15;s13s16s18;s14s18;s19;s20;s20;s11s16;s5s8;d8;s17;s6;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;5.9492,-1.5361,0;6.3213,-.6079,0;3.0028,-1.2636,0;3.2153,-3.6808,0;3.5919,-2.7492,0;3.8365,-4.4717,0;6.1994,-3.2628,0;4.959,-1.6795,0;6.5695,-2.3278,0;5.2031,-3.3983,0;4.5818,-2.6074,0;4.8343,-4.3308,0;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;7.2362,-1.5825,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.0124,-.2147,0;6.8162,-.537,0;2.6682,-1.6351,0;2.8813,-4.0529,0;2.7911,-3.4161,0;3.1027,-2.6456,0;3.6085,-2.2494,0;3.9916,-4.947,0;3.3955,-4.7073,0;6.6888,-3.3651,0;6.1817,-3.7625,0;4.9755,-1.1798,0;6.9949,-2.5905,0;4.7083,-3.4703,0;5.5024,-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;4.2785,-6.0639,0;5.278,-6.096,0;4.7622,-6.5797,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;7.7256,-1.6848,0;

Duplicates CHEMBL5190646;CHEMBL5206838

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190646.sdf

Formula	C₂₄H₃₀ClNO₂
MW	399.96
InChIKey	PHYJYVBREIORJJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.9732
PSA	49.33
MR	119.914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.94431
PM7_Total_Energy_ev	-4396.77565
PM7_Electronic_Energy_ev	-39840.40458
PM7_Dipole_Debye	4.1352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	396.61
PM7_COSMO_Volue_cubic_ang	495.7
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.969850012256404
OPENEYE_Name	(3~{Z})-3-[2-[(1~{R},3~{R},4~{a}~{S},8~{a}~{S})-3-hydroxy-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]-7-chloro-indolin-2-one
SMILES	c1cc2c(c(c1)Cl)NC(=O)C2=CCC3C(=C)C(CC4C3(CCCC4(C)C)C)O
Canonical_SMILES	C=C1[C@H](O)C[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cccc3Cl)(C)CCCC2(C)C
InChI	1/C24H30ClNO2/c1-14-17(24(4)12-6-11-23(2,3)20(24)13-19(14)27)10-9-16-15-7-5-8-18(25)21(15)26-22(16)28/h5,7-9,17,19-20,27H,1,6,10-13H2,2-4H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H30ClNO2/c1-14-17(24(4)12-6-11-23(2,3)20(24)13-19(14)27)10-9-16-15-7-5-8-18(25)21(15)26-22(16)28/h5,7-9,17,19-20,27H,1,6,10-13H2,2-4H3,(H,26,28)/b16-9-/t17-,19+,20-,24+/m0/s1
AuxInfo	1/1/N:10,22,23,21,1,12,2,3,11,24,14,13,15,9,4,7,16,6,17,18,5,8,20,19,28,25,27,26/E:(2,3)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;;d9;w7;;s12;s12;;s9;s9s15;s15;s13s16s18;s14s18;s19;s20;s20;s11s16;s5s8;d8;s17;s6;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;5.9492,-1.5361,0;6.3213,-.6079,0;3.0028,-1.2636,0;3.2153,-3.6808,0;3.5919,-2.7492,0;3.8365,-4.4717,0;6.1994,-3.2628,0;4.959,-1.6795,0;6.5695,-2.3278,0;5.2031,-3.3983,0;4.5818,-2.6074,0;4.8343,-4.3308,0;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;7.2362,-1.5825,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.0124,-.2147,0;6.8162,-.537,0;2.6682,-1.6351,0;2.8813,-4.0529,0;2.7911,-3.4161,0;3.1027,-2.6456,0;3.6085,-2.2494,0;3.9916,-4.947,0;3.3955,-4.7073,0;6.6888,-3.3651,0;6.1817,-3.7625,0;4.9755,-1.1798,0;6.9949,-2.5905,0;4.7083,-3.4703,0;5.5024,-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;4.2785,-6.0639,0;5.278,-6.096,0;4.7622,-6.5797,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;7.7256,-1.6848,0;
Duplicates	CHEMBL5190646;CHEMBL5206838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190646.sdf