CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100007_s0_p0 (7)

Formula C₁₄H₁₇BrN₂S

MW 325.27

InChIKey JTYQCFCUCXGIFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.8765

PSA 66.29

MR 83.2581

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.36481

PM7_Total_Energy_ev -2720.27965

PM7_Electronic_Energy_ev -19770.28555

PM7_Dipole_Debye 5.35842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 286.83

PM7_COSMO_Volue_cubic_ang 351.74

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.166221882059208

OPENEYE_Name 4-bromo-2-[(2~{R})-2-(methylamino)-2-(3-methyl-2-thienyl)ethyl]aniline

SMILES c1cc(cc(c1N)CC(c2c(ccs2)C)NC)Br

Canonical_SMILES CN[C@@H](c1sccc1C)Cc1cc(Br)ccc1N

InChI 1/C14H17BrN2S/c1-9-5-6-18-14(9)13(17-2)8-10-7-11(15)3-4-12(10)16/h3-7,13,17H,8,16H2,1-2H3

InChI_3D 1S/C14H17BrN2S/c1-9-5-6-18-14(9)13(17-2)8-10-7-11(15)3-4-12(10)16/h3-7,13,17H,8,16H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:11,12,2,1,3,5,4,13,6,7,9,8,14,10,18,15,16,17/rA:35cCCCCCCCCCCCCCCNNSBrHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d7;s2d4;d6;s6;;s7;s10s13;s8;s12s14;s5s10;s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s16;/rC:2.015,4.8585,0;1.0324,5.0703,0;;.6668,3.3743,0;-.3065,.9518,0;1.0015,0,0;1.6494,3.1625,0;2.3185,3.9057,0;.3533,4.3293,0;1.3133,.9518,0;1.5883,-.8097,0;3.9585,.897,0;1.9571,2.211,0;2.2648,1.2595,0;3.2961,3.695,0;3.2163,1.5672,0;.5008,1.5426,0;-.6243,4.54,0;2.3511,5.2286,0;.8806,5.5467,0;-.2944,-.4041,0;.3323,3.0027,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.2936,1.2681,0;3.6234,.5259,0;4.3296,.5619,0;2.4328,2.3648,0;1.4814,2.0571,0;2.4186,.7837,0;3.6317,4.0656,0;3.4492,3.219,0;3.3209,2.0561,0;

Duplicates CHEMBL100007_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p0.sdf

Formula	C₁₄H₁₇BrN₂S
MW	325.27
InChIKey	JTYQCFCUCXGIFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.8765
PSA	66.29
MR	83.2581
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.36481
PM7_Total_Energy_ev	-2720.27965
PM7_Electronic_Energy_ev	-19770.28555
PM7_Dipole_Debye	5.35842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	286.83
PM7_COSMO_Volue_cubic_ang	351.74
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.166221882059208
OPENEYE_Name	4-bromo-2-[(2~{R})-2-(methylamino)-2-(3-methyl-2-thienyl)ethyl]aniline
SMILES	c1cc(cc(c1N)CC(c2c(ccs2)C)NC)Br
Canonical_SMILES	CN[C@@H](c1sccc1C)Cc1cc(Br)ccc1N
InChI	1/C14H17BrN2S/c1-9-5-6-18-14(9)13(17-2)8-10-7-11(15)3-4-12(10)16/h3-7,13,17H,8,16H2,1-2H3
InChI_3D	1S/C14H17BrN2S/c1-9-5-6-18-14(9)13(17-2)8-10-7-11(15)3-4-12(10)16/h3-7,13,17H,8,16H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:11,12,2,1,3,5,4,13,6,7,9,8,14,10,18,15,16,17/rA:35cCCCCCCCCCCCCCCNNSBrHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d7;s2d4;d6;s6;;s7;s10s13;s8;s12s14;s5s10;s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s16;/rC:2.015,4.8585,0;1.0324,5.0703,0;;.6668,3.3743,0;-.3065,.9518,0;1.0015,0,0;1.6494,3.1625,0;2.3185,3.9057,0;.3533,4.3293,0;1.3133,.9518,0;1.5883,-.8097,0;3.9585,.897,0;1.9571,2.211,0;2.2648,1.2595,0;3.2961,3.695,0;3.2163,1.5672,0;.5008,1.5426,0;-.6243,4.54,0;2.3511,5.2286,0;.8806,5.5467,0;-.2944,-.4041,0;.3323,3.0027,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.2936,1.2681,0;3.6234,.5259,0;4.3296,.5619,0;2.4328,2.3648,0;1.4814,2.0571,0;2.4186,.7837,0;3.6317,4.0656,0;3.4492,3.219,0;3.3209,2.0561,0;
Duplicates	CHEMBL100007_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p0.sdf