CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104364_t0 (4529)

Formula C₁₄H₁₈BrN₃O₂S

MW 372.28

InChIKey BZPCQQWWVCAOBD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.0862

PSA 83.23

MR 86.7344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.68393

PM7_Total_Energy_ev -3510.37315

PM7_Electronic_Energy_ev -23854.49895

PM7_Dipole_Debye 5.64532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 350.58

PM7_COSMO_Volue_cubic_ang 384.52

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 2.6891877998438023

OPENEYE_Name 1-(4-bromophenyl)-~{N}-[4-(1~{H}-imidazol-4-yl)butyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCc2c[nH]cn2)Br

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

InChI 1/C14H18BrN3O2S/c15-13-6-4-12(5-7-13)10-21(19,20)18-8-2-1-3-14-9-16-11-17-14/h4-7,9,11,18H,1-3,8,10H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H18BrN3O2S/c15-13-6-4-12(5-7-13)10-21(19,20)18-8-2-1-3-14-9-16-11-17-14/h4-7,9,11,18H,1-3,8,10H2,(H,16,17)

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,5,10,6,7,8,9,21,16,15,17,18,19,20/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:39nCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;d6s9;s5s6;s14;;;s10s17d18d19;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:-.4265,-7.8383,0;-2.0124,-8.5419,0;-.0189,-8.7571,0;-1.6048,-9.4607,0;;1.6196,0,0;-1.4212,-7.7353,0;-.606,-9.573,0;.3065,-.9519,0;-1.8267,-6.8212,0;-.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;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-.2004,-10.4871,0;-.1327,-7.4338,0;-2.5096,-8.4882,0;.4785,-8.8086,0;-1.9004,-9.864,0;-.4756,.1543,0;2.0953,.1539,0;-2.2838,-7.024,0;-1.3697,-6.6185,0;.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;-3.135,-4.9402,0;

Duplicates CHEMBL104364_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t0.sdf

Formula	C₁₄H₁₈BrN₃O₂S
MW	372.28
InChIKey	BZPCQQWWVCAOBD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.0862
PSA	83.23
MR	86.7344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.68393
PM7_Total_Energy_ev	-3510.37315
PM7_Electronic_Energy_ev	-23854.49895
PM7_Dipole_Debye	5.64532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	350.58
PM7_COSMO_Volue_cubic_ang	384.52
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	2.6891877998438023
OPENEYE_Name	1-(4-bromophenyl)-~{N}-[4-(1~{H}-imidazol-4-yl)butyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCc2c[nH]cn2)Br
Canonical_SMILES	Brc1ccc(cc1)CS(=O)(=O)NCCCCc1c[nH]cn1
InChI	1/C14H18BrN3O2S/c15-13-6-4-12(5-7-13)10-21(19,20)18-8-2-1-3-14-9-16-11-17-14/h4-7,9,11,18H,1-3,8,10H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H18BrN3O2S/c15-13-6-4-12(5-7-13)10-21(19,20)18-8-2-1-3-14-9-16-11-17-14/h4-7,9,11,18H,1-3,8,10H2,(H,16,17)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,5,10,6,7,8,9,21,16,15,17,18,19,20/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:39nCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;d6s9;s5s6;s14;;;s10s17d18d19;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:-.4265,-7.8383,0;-2.0124,-8.5419,0;-.0189,-8.7571,0;-1.6048,-9.4607,0;;1.6196,0,0;-1.4212,-7.7353,0;-.606,-9.573,0;.3065,-.9519,0;-1.8267,-6.8212,0;-.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;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-.2004,-10.4871,0;-.1327,-7.4338,0;-2.5096,-8.4882,0;.4785,-8.8086,0;-1.9004,-9.864,0;-.4756,.1543,0;2.0953,.1539,0;-2.2838,-7.024,0;-1.3697,-6.6185,0;.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;-3.135,-4.9402,0;
Duplicates	CHEMBL104364_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t0.sdf