CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187138 (2529031)

Formula C₂₅H₃₃NO

MW 363.54

InChIKey TVLZNXCJZSUDHC-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 -30.05234

PM7_Total_Energy_ev -3998.15219

PM7_Electronic_Energy_ev -36969.10525

PM7_Dipole_Debye 2.4126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 390.46

PM7_COSMO_Volue_cubic_ang 483.22

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.663036101527846

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]-7-methyl-indolin-2-one

SMILES c1cc2c(c(c1)C)NC(=O)C2=CCC3C(=C)CCC4C3(CCCC4(C)C)C

Canonical_SMILES C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cccc3C)(C)CCCC2(C)C

InChI 1/C25H33NO/c1-16-10-13-21-24(3,4)14-7-15-25(21,5)20(16)12-11-19-18-9-6-8-17(2)22(18)26-23(19)27/h6,8-9,11,20-21H,1,7,10,12-15H2,2-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H33NO/c1-16-10-13-21-24(3,4)14-7-15-25(21,5)20(16)12-11-19-18-9-6-8-17(2)22(18)26-23(19)27/h6,8-9,11,20-21H,1,7,10,12-15H2,2-5H3,(H,26,27)/b19-11-/t20-,21-,25+/m0/s1

AuxInfo 1/1/N:10,21,23,24,22,1,14,3,2,12,11,25,13,16,15,9,5,4,7,17,18,6,8,20,19,26,27/E:(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;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;.868,2.5138,0;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;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.0124,-.2147,0;6.8162,-.537,0;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;2.7911,-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;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;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;

Duplicates CHEMBL5187138;CHEMBL5191834

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187138.sdf

Formula	C₂₅H₃₃NO
MW	363.54
InChIKey	TVLZNXCJZSUDHC-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	-30.05234
PM7_Total_Energy_ev	-3998.15219
PM7_Electronic_Energy_ev	-36969.10525
PM7_Dipole_Debye	2.4126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	390.46
PM7_COSMO_Volue_cubic_ang	483.22
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.663036101527846
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]-7-methyl-indolin-2-one
SMILES	c1cc2c(c(c1)C)NC(=O)C2=CCC3C(=C)CCC4C3(CCCC4(C)C)C
Canonical_SMILES	C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1C(=O)Nc3c1cccc3C)(C)CCCC2(C)C
InChI	1/C25H33NO/c1-16-10-13-21-24(3,4)14-7-15-25(21,5)20(16)12-11-19-18-9-6-8-17(2)22(18)26-23(19)27/h6,8-9,11,20-21H,1,7,10,12-15H2,2-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H33NO/c1-16-10-13-21-24(3,4)14-7-15-25(21,5)20(16)12-11-19-18-9-6-8-17(2)22(18)26-23(19)27/h6,8-9,11,20-21H,1,7,10,12-15H2,2-5H3,(H,26,27)/b19-11-/t20-,21-,25+/m0/s1
AuxInfo	1/1/N:10,21,23,24,22,1,14,3,2,12,11,25,13,16,15,9,5,4,7,17,18,6,8,20,19,26,27/E:(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;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;.868,2.5138,0;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;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.0124,-.2147,0;6.8162,-.537,0;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;2.7911,-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;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;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;
Duplicates	CHEMBL5187138;CHEMBL5191834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187138.sdf