CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193851 (2536403)

Formula C₁₆H₁₇NS

MW 255.38

InChIKey QQDIJZCEEVGYLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

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 5.12

logP 4.9007

PSA 31.48

MR 83.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.68651

PM7_Total_Energy_ev -2557.5386

PM7_Electronic_Energy_ev -18065.20344

PM7_Dipole_Debye 4.03159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.548

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 284.91

PM7_COSMO_Volue_cubic_ang 316.94

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 7.548

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -3.998

PM7_Electronigativity_ev 3.998

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 2.2512681690140846

OPENEYE_Name ~{N},~{N}-diethyldibenzothiophen-2-amine

SMILES c1ccc2c(c1)c3cc(ccc3s2)N(CC)CC

Canonical_SMILES CCN(c1ccc2c(c1)c1ccccc1s2)CC

InChI 1/C16H17NS/c1-3-17(4-2)12-9-10-16-14(11-12)13-7-5-6-8-15(13)18-16/h5-11H,3-4H2,1-2H3

InChI_3D 1S/C16H17NS/c1-3-17(4-2)12-9-10-16-14(11-12)13-7-5-6-8-15(13)18-16/h5-11H,3-4H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,5,4,6,7,10,8,9,11,12,17,18/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;;s13;s14;s10s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.2452,-1.3379,0;4.6496,-3.6319,0;6.2652,-1.5367,0;4.9673,-2.6838,0;5.2851,-1.7356,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;7.1458,-.8478,0;7.3446,-1.8279,0;7.7352,-1.2384,0;5.1236,-3.7908,0;4.1755,-3.473,0;4.4907,-4.106,0;6.3646,-2.0267,0;6.1657,-1.0467,0;4.4933,-2.5249,0;5.4414,-2.8426,0;

Duplicates CHEMBL5193851

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193851.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193851.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193851.sdf

Formula	C₁₆H₁₇NS
MW	255.38
InChIKey	QQDIJZCEEVGYLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
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	5.12
logP	4.9007
PSA	31.48
MR	83.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.68651
PM7_Total_Energy_ev	-2557.5386
PM7_Electronic_Energy_ev	-18065.20344
PM7_Dipole_Debye	4.03159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.548
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	284.91
PM7_COSMO_Volue_cubic_ang	316.94
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	7.548
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-3.998
PM7_Electronigativity_ev	3.998
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	2.2512681690140846
OPENEYE_Name	~{N},~{N}-diethyldibenzothiophen-2-amine
SMILES	c1ccc2c(c1)c3cc(ccc3s2)N(CC)CC
Canonical_SMILES	CCN(c1ccc2c(c1)c1ccccc1s2)CC
InChI	1/C16H17NS/c1-3-17(4-2)12-9-10-16-14(11-12)13-7-5-6-8-15(13)18-16/h5-11H,3-4H2,1-2H3
InChI_3D	1S/C16H17NS/c1-3-17(4-2)12-9-10-16-14(11-12)13-7-5-6-8-15(13)18-16/h5-11H,3-4H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,5,4,6,7,10,8,9,11,12,17,18/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;;s13;s14;s10s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.2452,-1.3379,0;4.6496,-3.6319,0;6.2652,-1.5367,0;4.9673,-2.6838,0;5.2851,-1.7356,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;7.1458,-.8478,0;7.3446,-1.8279,0;7.7352,-1.2384,0;5.1236,-3.7908,0;4.1755,-3.473,0;4.4907,-4.106,0;6.3646,-2.0267,0;6.1657,-1.0467,0;4.4933,-2.5249,0;5.4414,-2.8426,0;
Duplicates	CHEMBL5193851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193851.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193851.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193851.sdf