CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197608 (2540487)

Formula C₂₃H₂₃NOS

MW 361.5

InChIKey QQDANIOIGSBMBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 5.5781

PSA 45.61

MR 114.375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.77238

PM7_Total_Energy_ev -3792.37668

PM7_Electronic_Energy_ev -32557.7985

PM7_Dipole_Debye 6.7819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.826

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 360.72

PM7_COSMO_Volue_cubic_ang 462.55

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 7.826

PM7_Energy_Gap_ev 7.229

PM7_Global_Hardness_ev 3.6145

PM7_Global_Softness_ev 0.2766634389265459

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -0.903625

PM7_Electrophilicity_ev 2.4535526698021854

OPENEYE_Name 2-(benzylsulfanylmethyl)-1-[6-(dimethylamino)-2-naphthyl]prop-2-en-1-one

SMILES c1ccc(cc1)CSCC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C

Canonical_SMILES C=C(C(=O)c1ccc2c(c1)ccc(c2)N(C)C)CSCc1ccccc1

InChI 1/C23H23NOS/c1-17(15-26-16-18-7-5-4-6-8-18)23(25)21-10-9-20-14-22(24(2)3)12-11-19(20)13-21/h4-14H,1,15-16H2,2-3H3

InChI_3D 1S/C23H23NOS/c1-17(15-26-16-18-7-5-4-6-8-18)23(25)21-10-9-20-14-22(24(2)3)12-11-19(20)13-21/h4-14H,1,15-16H2,2-3H3

AuxInfo 1/0/N:17,20,21,1,2,3,7,8,4,6,5,9,10,11,23,22,19,15,12,13,14,16,18,24,25,26/E:(2,3)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;;s14;d17s18;;;s15;s19;s16s20s21;d18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-6.7138,-4.8897,0;-6.7181,-3.8897,0;-5.8485,-5.391,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-5.8483,-3.3859,0;-4.9786,-4.8872,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-4.9741,-3.8821,0;3.4735,1.0079,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;5.2056,1.0084,0;4.3391,2.5081,0;-4.1088,-3.3808,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-2.381,-.3784,0;-3.2435,-2.8796,0;-7.1464,-5.1404,0;-7.1518,-3.641,0;-5.8485,-5.891,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-5.8505,-2.8859,0;-4.546,-5.1379,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-4.3594,-2.9482,0;-3.8582,-3.8135,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;

Duplicates CHEMBL5197608

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197608.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197608.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197608.sdf

Formula	C₂₃H₂₃NOS
MW	361.5
InChIKey	QQDANIOIGSBMBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	5.5781
PSA	45.61
MR	114.375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.77238
PM7_Total_Energy_ev	-3792.37668
PM7_Electronic_Energy_ev	-32557.7985
PM7_Dipole_Debye	6.7819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.826
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	360.72
PM7_COSMO_Volue_cubic_ang	462.55
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	7.826
PM7_Energy_Gap_ev	7.229
PM7_Global_Hardness_ev	3.6145
PM7_Global_Softness_ev	0.2766634389265459
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-0.903625
PM7_Electrophilicity_ev	2.4535526698021854
OPENEYE_Name	2-(benzylsulfanylmethyl)-1-[6-(dimethylamino)-2-naphthyl]prop-2-en-1-one
SMILES	c1ccc(cc1)CSCC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C
Canonical_SMILES	C=C(C(=O)c1ccc2c(c1)ccc(c2)N(C)C)CSCc1ccccc1
InChI	1/C23H23NOS/c1-17(15-26-16-18-7-5-4-6-8-18)23(25)21-10-9-20-14-22(24(2)3)12-11-19(20)13-21/h4-14H,1,15-16H2,2-3H3
InChI_3D	1S/C23H23NOS/c1-17(15-26-16-18-7-5-4-6-8-18)23(25)21-10-9-20-14-22(24(2)3)12-11-19(20)13-21/h4-14H,1,15-16H2,2-3H3
AuxInfo	1/0/N:17,20,21,1,2,3,7,8,4,6,5,9,10,11,23,22,19,15,12,13,14,16,18,24,25,26/E:(2,3)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;;s14;d17s18;;;s15;s19;s16s20s21;d18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-6.7138,-4.8897,0;-6.7181,-3.8897,0;-5.8485,-5.391,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-5.8483,-3.3859,0;-4.9786,-4.8872,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-4.9741,-3.8821,0;3.4735,1.0079,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;5.2056,1.0084,0;4.3391,2.5081,0;-4.1088,-3.3808,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-2.381,-.3784,0;-3.2435,-2.8796,0;-7.1464,-5.1404,0;-7.1518,-3.641,0;-5.8485,-5.891,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-5.8505,-2.8859,0;-4.546,-5.1379,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-4.3594,-2.9482,0;-3.8582,-3.8135,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;
Duplicates	CHEMBL5197608
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197608.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197608.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197608.sdf