CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100007_s0_p7 (8)

Formula C₁₄H₁₈BrN₂S

MW 326.27

InChIKey JTYQCFCUCXGIFP-OXIYZCJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.4594

PSA 70.87

MR 84.5158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.90765

PM7_Total_Energy_ev -2727.39751

PM7_Electronic_Energy_ev -20085.5902

PM7_Dipole_Debye 15.75018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.586

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 289.67

PM7_COSMO_Volue_cubic_ang 354.44

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 11.586

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -7.7735

PM7_Electronigativity_ev 7.7735

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 7.9248920983606554

OPENEYE_Name [(1~{R})-2-(2-amino-5-bromo-phenyl)-1-(3-methyl-2-thienyl)ethyl]-methyl-ammonium

SMILES c1cc(cc(c1N)CC(c2c(ccs2)C)[NH2+]C)Br

Canonical_SMILES C[NH2+][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/p+1/fC14H18BrN2S/h17H/q+1

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/p+1/t13-/m1/s1

AuxInfo 1/1/N:11,12,2,1,3,5,4,13,6,7,9,8,14,10,18,15,16,17/F:m/rA:36cCCCCCCCCCCCCCCNN+SBrHHHHHHHHHHHHHHHHHH/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;s16;/rC:5.3286,3.1643,0;6.0757,2.4917,0;;4.9148,1.2023,0;-.3065,.9518,0;1.0015,0,0;4.1678,1.8749,0;4.3785,2.8524,0;5.8726,1.5073,0;1.3133,.9518,0;1.5883,-.8097,0;1.6494,3.1625,0;3.2163,1.5672,0;2.2648,1.2595,0;3.6353,3.5215,0;1.9571,2.211,0;.5008,1.5426,0;6.6157,.8382,0;5.4319,3.6535,0;6.5508,2.6476,0;-.2944,-.4041,0;4.8094,.7135,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.1737,3.0086,0;2.1252,3.3163,0;1.4956,3.6382,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;3.7392,4.0106,0;3.1598,3.367,0;2.4328,2.3648,0;1.4814,2.0571,0;

Duplicates CHEMBL100007_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p7.sdf

Formula	C₁₄H₁₈BrN₂S
MW	326.27
InChIKey	JTYQCFCUCXGIFP-OXIYZCJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.4594
PSA	70.87
MR	84.5158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.90765
PM7_Total_Energy_ev	-2727.39751
PM7_Electronic_Energy_ev	-20085.5902
PM7_Dipole_Debye	15.75018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.586
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	289.67
PM7_COSMO_Volue_cubic_ang	354.44
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	11.586
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-7.7735
PM7_Electronigativity_ev	7.7735
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	7.9248920983606554
OPENEYE_Name	[(1~{R})-2-(2-amino-5-bromo-phenyl)-1-(3-methyl-2-thienyl)ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1N)CC(c2c(ccs2)C)[NH2+]C)Br
Canonical_SMILES	C[NH2+][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/p+1/fC14H18BrN2S/h17H/q+1
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/p+1/t13-/m1/s1
AuxInfo	1/1/N:11,12,2,1,3,5,4,13,6,7,9,8,14,10,18,15,16,17/F:m/rA:36cCCCCCCCCCCCCCCNN+SBrHHHHHHHHHHHHHHHHHH/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;s16;/rC:5.3286,3.1643,0;6.0757,2.4917,0;;4.9148,1.2023,0;-.3065,.9518,0;1.0015,0,0;4.1678,1.8749,0;4.3785,2.8524,0;5.8726,1.5073,0;1.3133,.9518,0;1.5883,-.8097,0;1.6494,3.1625,0;3.2163,1.5672,0;2.2648,1.2595,0;3.6353,3.5215,0;1.9571,2.211,0;.5008,1.5426,0;6.6157,.8382,0;5.4319,3.6535,0;6.5508,2.6476,0;-.2944,-.4041,0;4.8094,.7135,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.1737,3.0086,0;2.1252,3.3163,0;1.4956,3.6382,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;3.7392,4.0106,0;3.1598,3.367,0;2.4328,2.3648,0;1.4814,2.0571,0;
Duplicates	CHEMBL100007_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100007_s0_p7.sdf