CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190350 (2532555)

Formula C₁₈H₁₃NS

MW 275.37

InChIKey MZKZCGLQGDKMBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.8711

PSA 40.27

MR 88.8747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.46441

PM7_Total_Energy_ev -2748.69562

PM7_Electronic_Energy_ev -19026.90959

PM7_Dipole_Debye 1.24993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.926

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 296.24

PM7_COSMO_Volue_cubic_ang 323.4

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 7.926

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 2.6117373382496174

OPENEYE_Name ~{N}-phenyldibenzothiophen-2-amine

SMILES c1ccc(cc1)Nc2ccc3c(c2)c4ccccc4s3

Canonical_SMILES c1ccc(cc1)Nc1ccc2c(c1)c1ccccc1s2

InChI 1/C18H13NS/c1-2-6-13(7-3-1)19-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20-18/h1-12,19H

InChI_3D 1S/C18H13NS/c1-2-6-13(7-3-1)19-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20-18/h1-12,19H

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,10,9,11,12,15,16,13,14,17,18,19,20/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12s13;d7s8;s9d12;d10s13;s11d14;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;/rC:4.0901,-5.3011,0;.3065,-.9587,0;3.4257,-4.5537,0;5.0708,-5.105,0;;1.2916,-1.175,0;3.7451,-3.6006,0;5.3902,-4.1519,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.729,-3.3949,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;5.2851,-1.7356,0;2.4666,1.122,0;3.9312,-5.7751,0;-.0302,-1.3284,0;2.9358,-4.6538,0;5.4013,-5.4802,0;-.4884,.107,0;1.4445,-1.651,0;3.4129,-3.2269,0;5.8805,-4.054,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;5.7752,-1.6362,0;

Duplicates CHEMBL5190350

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190350.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190350.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190350.sdf

Formula	C₁₈H₁₃NS
MW	275.37
InChIKey	MZKZCGLQGDKMBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.8711
PSA	40.27
MR	88.8747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.46441
PM7_Total_Energy_ev	-2748.69562
PM7_Electronic_Energy_ev	-19026.90959
PM7_Dipole_Debye	1.24993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.926
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	296.24
PM7_COSMO_Volue_cubic_ang	323.4
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	7.926
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	2.6117373382496174
OPENEYE_Name	~{N}-phenyldibenzothiophen-2-amine
SMILES	c1ccc(cc1)Nc2ccc3c(c2)c4ccccc4s3
Canonical_SMILES	c1ccc(cc1)Nc1ccc2c(c1)c1ccccc1s2
InChI	1/C18H13NS/c1-2-6-13(7-3-1)19-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20-18/h1-12,19H
InChI_3D	1S/C18H13NS/c1-2-6-13(7-3-1)19-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20-18/h1-12,19H
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,10,9,11,12,15,16,13,14,17,18,19,20/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12s13;d7s8;s9d12;d10s13;s11d14;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;/rC:4.0901,-5.3011,0;.3065,-.9587,0;3.4257,-4.5537,0;5.0708,-5.105,0;;1.2916,-1.175,0;3.7451,-3.6006,0;5.3902,-4.1519,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.729,-3.3949,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;5.2851,-1.7356,0;2.4666,1.122,0;3.9312,-5.7751,0;-.0302,-1.3284,0;2.9358,-4.6538,0;5.4013,-5.4802,0;-.4884,.107,0;1.4445,-1.651,0;3.4129,-3.2269,0;5.8805,-4.054,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;5.7752,-1.6362,0;
Duplicates	CHEMBL5190350
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190350.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190350.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190350.sdf