CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187432 (2529345)

Formula C₁₉H₁₅NS

MW 289.39

InChIKey NSKQANZQAGUZCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 5.8224

PSA 31.48

MR 93.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.67702

PM7_Total_Energy_ev -2898.30537

PM7_Electronic_Energy_ev -21159.93489

PM7_Dipole_Debye 2.32869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.749

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 309.47

PM7_COSMO_Volue_cubic_ang 345.54

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 7.749

PM7_Energy_Gap_ev 7.149

PM7_Global_Hardness_ev 3.5745

PM7_Global_Softness_ev 0.27975940691005735

PM7_Chemical_Potential_ev -4.1745

PM7_Electronigativity_ev 4.1745

PM7_Back_Donation_Energy_ev -0.893625

PM7_Electrophilicity_ev 2.4376066932438105

OPENEYE_Name ~{N}-methyl-~{N}-phenyl-dibenzothiophen-2-amine

SMILES c1ccc(cc1)N(c2ccc3c(c2)c4ccccc4s3)C

Canonical_SMILES CN(c1ccc2c(c1)c1ccccc1s2)c1ccccc1

InChI 1/C19H15NS/c1-20(14-7-3-2-4-8-14)15-11-12-19-17(13-15)16-9-5-6-10-18(16)21-19/h2-13H,1H3

InChI_3D 1S/C19H15NS/c1-20(14-7-3-2-4-8-14)15-11-12-19-17(13-15)16-9-5-6-10-18(16)21-19/h2-13H,1H3

AuxInfo 1/0/N:19,1,3,4,2,5,7,8,6,10,9,11,12,15,16,13,14,17,18,20,21/E:(3,4)(7,8)/rA:36nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12s13;d7s8;s9d12;d10s13;s11d14;;s15s16s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;/rC:8.9704,-.9878,0;.3065,-.9587,0;8.3103,-.2365,0;8.6554,-1.9369,0;;1.2916,-1.175,0;7.3252,-.4364,0;7.6703,-2.1368,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;7.0002,-1.3876,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;4.9673,-2.6838,0;5.2851,-1.7356,0;2.4666,1.122,0;9.4604,-.8883,0;-.0302,-1.3284,0;8.4699,.2373,0;8.987,-2.311,0;-.4884,.107,0;1.4445,-1.651,0;6.9952,-.0608,0;7.5128,-2.6113,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;

Duplicates CHEMBL5187432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187432.sdf

Formula	C₁₉H₁₅NS
MW	289.39
InChIKey	NSKQANZQAGUZCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	5.8224
PSA	31.48
MR	93.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.67702
PM7_Total_Energy_ev	-2898.30537
PM7_Electronic_Energy_ev	-21159.93489
PM7_Dipole_Debye	2.32869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.749
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	309.47
PM7_COSMO_Volue_cubic_ang	345.54
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	7.749
PM7_Energy_Gap_ev	7.149
PM7_Global_Hardness_ev	3.5745
PM7_Global_Softness_ev	0.27975940691005735
PM7_Chemical_Potential_ev	-4.1745
PM7_Electronigativity_ev	4.1745
PM7_Back_Donation_Energy_ev	-0.893625
PM7_Electrophilicity_ev	2.4376066932438105
OPENEYE_Name	~{N}-methyl-~{N}-phenyl-dibenzothiophen-2-amine
SMILES	c1ccc(cc1)N(c2ccc3c(c2)c4ccccc4s3)C
Canonical_SMILES	CN(c1ccc2c(c1)c1ccccc1s2)c1ccccc1
InChI	1/C19H15NS/c1-20(14-7-3-2-4-8-14)15-11-12-19-17(13-15)16-9-5-6-10-18(16)21-19/h2-13H,1H3
InChI_3D	1S/C19H15NS/c1-20(14-7-3-2-4-8-14)15-11-12-19-17(13-15)16-9-5-6-10-18(16)21-19/h2-13H,1H3
AuxInfo	1/0/N:19,1,3,4,2,5,7,8,6,10,9,11,12,15,16,13,14,17,18,20,21/E:(3,4)(7,8)/rA:36nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12s13;d7s8;s9d12;d10s13;s11d14;;s15s16s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;/rC:8.9704,-.9878,0;.3065,-.9587,0;8.3103,-.2365,0;8.6554,-1.9369,0;;1.2916,-1.175,0;7.3252,-.4364,0;7.6703,-2.1368,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;7.0002,-1.3876,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;4.9673,-2.6838,0;5.2851,-1.7356,0;2.4666,1.122,0;9.4604,-.8883,0;-.0302,-1.3284,0;8.4699,.2373,0;8.987,-2.311,0;-.4884,.107,0;1.4445,-1.651,0;6.9952,-.0608,0;7.5128,-2.6113,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;
Duplicates	CHEMBL5187432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187432.sdf