CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104827_t0 (5027)

Formula C₁₄H₁₉BrN₄O₂S

MW 387.29

InChIKey KPRWXVYOWPGIAP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.9817

PSA 95.26

MR 89.5361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.74845

PM7_Total_Energy_ev -3709.82633

PM7_Electronic_Energy_ev -25800.72479

PM7_Dipole_Debye 4.22284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 364.89

PM7_COSMO_Volue_cubic_ang 401.86

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.8696326675771027

OPENEYE_Name ~{N}-[(4-bromophenyl)methylsulfamoyl]-4-(1~{H}-imidazol-4-yl)butan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCc2c[nH]cn2)Br

Canonical_SMILES Brc1ccc(cc1)CNS(=O)(=O)NCCCCc1c[nH]cn1

InChI 1/C14H19BrN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H19BrN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,10,5,6,7,8,9,22,16,15,18,17,19,20,21/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;d6s9;s5s6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-2.5963,-9.3507,0;-3.9986,-8.329,0;-3.1882,-10.1631,0;-4.5905,-9.1414,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.1883,-10.0626,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-4.7772,-10.8708,0;-2.099,-9.4029,0;-4.2007,-7.8716,0;-2.9841,-10.6195,0;-5.0875,-9.087,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;

Duplicates CHEMBL104827_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104827_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104827_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104827_t0.sdf

Formula	C₁₄H₁₉BrN₄O₂S
MW	387.29
InChIKey	KPRWXVYOWPGIAP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.9817
PSA	95.26
MR	89.5361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.74845
PM7_Total_Energy_ev	-3709.82633
PM7_Electronic_Energy_ev	-25800.72479
PM7_Dipole_Debye	4.22284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	364.89
PM7_COSMO_Volue_cubic_ang	401.86
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.8696326675771027
OPENEYE_Name	~{N}-[(4-bromophenyl)methylsulfamoyl]-4-(1~{H}-imidazol-4-yl)butan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCc2c[nH]cn2)Br
Canonical_SMILES	Brc1ccc(cc1)CNS(=O)(=O)NCCCCc1c[nH]cn1
InChI	1/C14H19BrN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H19BrN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,10,5,6,7,8,9,22,16,15,18,17,19,20,21/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;d6s9;s5s6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-2.5963,-9.3507,0;-3.9986,-8.329,0;-3.1882,-10.1631,0;-4.5905,-9.1414,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.1883,-10.0626,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-4.7772,-10.8708,0;-2.099,-9.4029,0;-4.2007,-7.8716,0;-2.9841,-10.6195,0;-5.0875,-9.087,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;
Duplicates	CHEMBL104827_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104827_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104827_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104827_t0.sdf