CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112000 (13119)

Formula C₁₃H₉BrN₂S

MW 305.19

InChIKey YOYKGQRUCLBBGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

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 4.38

logP 4.8892

PSA 67.15

MR 77.1604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.39713

PM7_Total_Energy_ev -2489.19278

PM7_Electronic_Energy_ev -15396.69257

PM7_Dipole_Debye 3.15901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 267.49

PM7_COSMO_Volue_cubic_ang 291.03

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.879040020010005

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

SMILES c1ccc2c(c1)nc(s2)c3ccc(cc3Br)N

Canonical_SMILES Nc1ccc(c(c1)Br)c1nc2c(s1)cccc2

InChI 1/C13H9BrN2S/c14-10-7-8(15)5-6-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2

InChI_3D 1S/C13H9BrN2S/c14-10-7-8(15)5-6-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2

AuxInfo 1/0/N:1,2,4,6,5,3,7,10,8,12,9,11,13,17,15,14,16/rA:26nCCCCCCCCCCCCCNNSBrHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;d6s9;s7d8;s8;s9d13;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:;0,1.0058,0;4.7859,-.3696,0;.868,-.4978,0;5.7859,-.3696,0;.868,1.5138,0;5.7909,1.3655,0;4.2858,.5024,0;1.736,-.0012,0;6.2909,.4935,0;1.736,1.0058,0;4.7858,1.3743,0;3.2858,.5023,0;2.6938,-.3125,0;7.2909,.4892,0;2.6938,1.3169,0;4.2883,2.2418,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5353,-.8023,0;.8677,-.9978,0;6.0347,-.8033,0;.868,2.0138,0;6.0434,1.7971,0;7.539,.0551,0;7.5428,.9211,0;

Duplicates CHEMBL112000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112000.sdf

Formula	C₁₃H₉BrN₂S
MW	305.19
InChIKey	YOYKGQRUCLBBGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
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	4.38
logP	4.8892
PSA	67.15
MR	77.1604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.39713
PM7_Total_Energy_ev	-2489.19278
PM7_Electronic_Energy_ev	-15396.69257
PM7_Dipole_Debye	3.15901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	267.49
PM7_COSMO_Volue_cubic_ang	291.03
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.879040020010005
OPENEYE_Name	4-(1,3-benzothiazol-2-yl)-3-bromo-aniline
SMILES	c1ccc2c(c1)nc(s2)c3ccc(cc3Br)N
Canonical_SMILES	Nc1ccc(c(c1)Br)c1nc2c(s1)cccc2
InChI	1/C13H9BrN2S/c14-10-7-8(15)5-6-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChI_3D	1S/C13H9BrN2S/c14-10-7-8(15)5-6-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
AuxInfo	1/0/N:1,2,4,6,5,3,7,10,8,12,9,11,13,17,15,14,16/rA:26nCCCCCCCCCCCCCNNSBrHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d4;s5d7;d6s9;s7d8;s8;s9d13;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:;0,1.0058,0;4.7859,-.3696,0;.868,-.4978,0;5.7859,-.3696,0;.868,1.5138,0;5.7909,1.3655,0;4.2858,.5024,0;1.736,-.0012,0;6.2909,.4935,0;1.736,1.0058,0;4.7858,1.3743,0;3.2858,.5023,0;2.6938,-.3125,0;7.2909,.4892,0;2.6938,1.3169,0;4.2883,2.2418,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5353,-.8023,0;.8677,-.9978,0;6.0347,-.8033,0;.868,2.0138,0;6.0434,1.7971,0;7.539,.0551,0;7.5428,.9211,0;
Duplicates	CHEMBL112000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112000.sdf