CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190590 (104528)

Formula C₂₁H₁₆N₂OS

MW 344.43

InChIKey NDTLSVIHPFXUNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.7279

PSA 73.72

MR 105.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.74394

PM7_Total_Energy_ev -3638.5401

PM7_Electronic_Energy_ev -25971.38835

PM7_Dipole_Debye 3.00455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 370.36

PM7_COSMO_Volue_cubic_ang 402.58

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.062210877373012

OPENEYE_Name 2-[(~{E})-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol

SMILES c1ccc(c(c1)C=Nc2ccc(cc2)c3nc4ccc(cc4s3)C)O

Canonical_SMILES Cc1ccc2c(c1)sc(n2)c1ccc(cc1)/N=C/c1ccccc1O

InChI 1/C21H16N2OS/c1-14-6-11-18-20(12-14)25-21(23-18)15-7-9-17(10-8-15)22-13-16-4-2-3-5-19(16)24/h2-13,24H,1H3

InChI_3D 1S/C21H16N2OS/c1-14-6-11-18-20(12-14)25-21(23-18)15-7-9-17(10-8-15)22-13-16-4-2-3-5-19(16)24/h2-13,24H,1H3/b22-13+

AuxInfo 1/0/N:21,1,2,5,10,6,3,4,8,9,7,11,20,14,12,13,16,15,17,18,19,23,22,24,25/E:(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3;s4;s2;;s3d4;d5;s6d11;s7;s8d9;d10s13;s11d15;s12;s13;s14;s15d19;s16w20;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s24;/rC:10.2962,2.2408,0;10.8013,1.3777,0;4.7832,1.3699,0;4.7834,-.3651,0;9.2961,2.2407,0;;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;10.3013,.5057,0;.868,1.5138,0;4.2858,.5024,0;8.7961,1.3686,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;9.2962,.4967,0;1.736,1.0058,0;3.2858,.5023,0;7.7961,1.3686,0;-1.5181,1.8763,0;2.6938,-.3125,0;7.2962,.5025,0;8.7988,-.3708,0;2.6938,1.3169,0;10.5449,2.6746,0;11.3013,1.3799,0;4.5326,1.8025,0;4.5327,-.7978,0;9.0455,2.6733,0;-.4327,-.2506,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;10.5539,.0742,0;.868,2.0138,0;7.5461,1.8016,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-1.9519,2.125,0;9.0501,-.8031,0;

Duplicates ChEBI190590

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190590.sdf

Formula	C₂₁H₁₆N₂OS
MW	344.43
InChIKey	NDTLSVIHPFXUNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.7279
PSA	73.72
MR	105.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.74394
PM7_Total_Energy_ev	-3638.5401
PM7_Electronic_Energy_ev	-25971.38835
PM7_Dipole_Debye	3.00455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	370.36
PM7_COSMO_Volue_cubic_ang	402.58
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.062210877373012
OPENEYE_Name	2-[(~{E})-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol
SMILES	c1ccc(c(c1)C=Nc2ccc(cc2)c3nc4ccc(cc4s3)C)O
Canonical_SMILES	Cc1ccc2c(c1)sc(n2)c1ccc(cc1)/N=C/c1ccccc1O
InChI	1/C21H16N2OS/c1-14-6-11-18-20(12-14)25-21(23-18)15-7-9-17(10-8-15)22-13-16-4-2-3-5-19(16)24/h2-13,24H,1H3
InChI_3D	1S/C21H16N2OS/c1-14-6-11-18-20(12-14)25-21(23-18)15-7-9-17(10-8-15)22-13-16-4-2-3-5-19(16)24/h2-13,24H,1H3/b22-13+
AuxInfo	1/0/N:21,1,2,5,10,6,3,4,8,9,7,11,20,14,12,13,16,15,17,18,19,23,22,24,25/E:(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3;s4;s2;;s3d4;d5;s6d11;s7;s8d9;d10s13;s11d15;s12;s13;s14;s15d19;s16w20;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s24;/rC:10.2962,2.2408,0;10.8013,1.3777,0;4.7832,1.3699,0;4.7834,-.3651,0;9.2961,2.2407,0;;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;10.3013,.5057,0;.868,1.5138,0;4.2858,.5024,0;8.7961,1.3686,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;9.2962,.4967,0;1.736,1.0058,0;3.2858,.5023,0;7.7961,1.3686,0;-1.5181,1.8763,0;2.6938,-.3125,0;7.2962,.5025,0;8.7988,-.3708,0;2.6938,1.3169,0;10.5449,2.6746,0;11.3013,1.3799,0;4.5326,1.8025,0;4.5327,-.7978,0;9.0455,2.6733,0;-.4327,-.2506,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;10.5539,.0742,0;.868,2.0138,0;7.5461,1.8016,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-1.9519,2.125,0;9.0501,-.8031,0;
Duplicates	ChEBI190590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190590.sdf