CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112425 (13623)

Formula C₁₄H₁₁BrN₂S

MW 319.22

InChIKey XDJYNGFEBZHFMY-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 4.67

logP 5.1976

PSA 67.15

MR 82.1264

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.95182

PM7_Total_Energy_ev -2639.33574

PM7_Electronic_Energy_ev -16971.99253

PM7_Dipole_Debye 2.65723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 286.03

PM7_COSMO_Volue_cubic_ang 312.72

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.779170273631841

OPENEYE_Name 3-bromo-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

SMILES c1cc(cc(c1c2nc3ccc(cc3s2)C)Br)N

Canonical_SMILES Nc1ccc(c(c1)Br)c1nc2c(s1)cc(cc2)C

InChI 1/C14H11BrN2S/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3

InChI_3D 1S/C14H11BrN2S/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3

AuxInfo 1/0/N:14,2,4,1,3,5,6,8,10,7,12,9,11,13,18,16,15,17/rA:29nCCCCCCCCCCCCCCNNSBrHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s4d6;s5d9;s6d7;s7;s8;s9d13;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s16;/rC:4.7859,-.3696,0;;.868,-.4978,0;5.7859,-.3696,0;.868,1.5138,0;5.7909,1.3655,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;6.2909,.4935,0;1.736,1.0058,0;4.7858,1.3743,0;3.2858,.5023,0;-1.5181,1.8763,0;2.6938,-.3125,0;7.2909,.4892,0;2.6938,1.3169,0;4.2883,2.2418,0;4.5353,-.8023,0;-.4327,-.2506,0;.8677,-.9978,0;6.0347,-.8033,0;.868,2.0138,0;6.0434,1.7971,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-1.9519,2.125,0;7.5428,.9211,0;7.539,.0551,0;

Duplicates CHEMBL112425

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112425.sdf

Formula	C₁₄H₁₁BrN₂S
MW	319.22
InChIKey	XDJYNGFEBZHFMY-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	4.67
logP	5.1976
PSA	67.15
MR	82.1264
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.95182
PM7_Total_Energy_ev	-2639.33574
PM7_Electronic_Energy_ev	-16971.99253
PM7_Dipole_Debye	2.65723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	286.03
PM7_COSMO_Volue_cubic_ang	312.72
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.779170273631841
OPENEYE_Name	3-bromo-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILES	c1cc(cc(c1c2nc3ccc(cc3s2)C)Br)N
Canonical_SMILES	Nc1ccc(c(c1)Br)c1nc2c(s1)cc(cc2)C
InChI	1/C14H11BrN2S/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3
InChI_3D	1S/C14H11BrN2S/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3
AuxInfo	1/0/N:14,2,4,1,3,5,6,8,10,7,12,9,11,13,18,16,15,17/rA:29nCCCCCCCCCCCCCCNNSBrHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s4d6;s5d9;s6d7;s7;s8;s9d13;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s16;/rC:4.7859,-.3696,0;;.868,-.4978,0;5.7859,-.3696,0;.868,1.5138,0;5.7909,1.3655,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;6.2909,.4935,0;1.736,1.0058,0;4.7858,1.3743,0;3.2858,.5023,0;-1.5181,1.8763,0;2.6938,-.3125,0;7.2909,.4892,0;2.6938,1.3169,0;4.2883,2.2418,0;4.5353,-.8023,0;-.4327,-.2506,0;.8677,-.9978,0;6.0347,-.8033,0;.868,2.0138,0;6.0434,1.7971,0;-1.7668,1.4426,0;-1.2694,2.3101,0;-1.9519,2.125,0;7.5428,.9211,0;7.539,.0551,0;
Duplicates	CHEMBL112425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112425.sdf