CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112029 (13150)

Formula C₁₄H₁₁ClN₂S

MW 274.77

InChIKey PRHLFHMMOQBBSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.0885

PSA 67.15

MR 79.4364

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.48242

PM7_Total_Energy_ev -2683.98277

PM7_Electronic_Energy_ev -17482.95134

PM7_Dipole_Debye 3.4495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 276.73

PM7_COSMO_Volue_cubic_ang 307.01

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.8334869240348692

OPENEYE_Name 4-(1,3-benzothiazol-2-yl)-3-chloro-5-methyl-aniline

SMILES c1ccc2c(c1)nc(s2)c3c(cc(cc3Cl)N)C

Canonical_SMILES Nc1cc(C)c(c(c1)Cl)c1nc2c(s1)cccc2

InChI 1/C14H11ClN2S/c1-8-6-9(16)7-10(15)13(8)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3

InChI_3D 1S/C14H11ClN2S/c1-8-6-9(16)7-10(15)13(8)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,8,10,12,9,11,7,13,18,16,15,17/rA:29nCCCCCCCCCCCCCCNNSClHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s5d6;d4s9;s6d7;s7;s8;s9d13;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.7858,1.3745,0;5.791,-.3606,0;4.2858,.5024,0;4.7858,1.3744,0;1.736,-.0012,0;6.2909,.5114,0;1.736,1.0058,0;4.7859,-.3696,0;3.2858,.5023,0;3.9084,2.8886,0;2.6938,-.3125,0;7.2909,.5159,0;2.6938,1.3169,0;4.2885,-1.2371,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0345,1.8083,0;6.0435,-.7921,0;4.341,3.1392,0;3.4758,2.6379,0;3.6577,3.3212,0;7.5429,.084,0;7.539,.95,0;

Duplicates CHEMBL112029

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112029.sdf

Formula	C₁₄H₁₁ClN₂S
MW	274.77
InChIKey	PRHLFHMMOQBBSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.0885
PSA	67.15
MR	79.4364
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.48242
PM7_Total_Energy_ev	-2683.98277
PM7_Electronic_Energy_ev	-17482.95134
PM7_Dipole_Debye	3.4495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	276.73
PM7_COSMO_Volue_cubic_ang	307.01
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.8334869240348692
OPENEYE_Name	4-(1,3-benzothiazol-2-yl)-3-chloro-5-methyl-aniline
SMILES	c1ccc2c(c1)nc(s2)c3c(cc(cc3Cl)N)C
Canonical_SMILES	Nc1cc(C)c(c(c1)Cl)c1nc2c(s1)cccc2
InChI	1/C14H11ClN2S/c1-8-6-9(16)7-10(15)13(8)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3
InChI_3D	1S/C14H11ClN2S/c1-8-6-9(16)7-10(15)13(8)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,8,10,12,9,11,7,13,18,16,15,17/rA:29nCCCCCCCCCCCCCCNNSClHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s5d6;d4s9;s6d7;s7;s8;s9d13;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.7858,1.3745,0;5.791,-.3606,0;4.2858,.5024,0;4.7858,1.3744,0;1.736,-.0012,0;6.2909,.5114,0;1.736,1.0058,0;4.7859,-.3696,0;3.2858,.5023,0;3.9084,2.8886,0;2.6938,-.3125,0;7.2909,.5159,0;2.6938,1.3169,0;4.2885,-1.2371,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0345,1.8083,0;6.0435,-.7921,0;4.341,3.1392,0;3.4758,2.6379,0;3.6577,3.3212,0;7.5429,.084,0;7.539,.95,0;
Duplicates	CHEMBL112029
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112029.sdf