CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104364_t1 (4530)

Formula C₁₄H₁₈BrN₃O₂S

MW 372.28

InChIKey BZPCQQWWVCAOBD-HCKMINDGNA-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 -26.92838

PM7_Total_Energy_ev -3510.43604

PM7_Electronic_Energy_ev -24327.8919

PM7_Dipole_Debye 8.39265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 346.92

PM7_COSMO_Volue_cubic_ang 385.82

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.7608966666666666

OPENEYE_Name 1-(4-bromophenyl)-~{N}-[4-(1~{H}-imidazol-5-yl)butyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCc2cnc[nH]2)Br

Canonical_SMILES Brc1ccc(cc1)CS(=O)(=O)NCCCCc1cnc[nH]1

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/h17H

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;s6s9;s5d6;s14;;;s10s17d18d19;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-7.0799,-.4906,0;-8.2413,.7983,0;-7.8267,-1.1635,0;-8.9881,.1254,0;;1.3131,.9519,0;-7.291,.4869,0;-8.7845,-.8589,0;-.3065,.9519,0;-6.5482,1.1563,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-9.5274,-1.5283,0;-6.6041,-.6442,0;-8.3448,1.2875,0;-7.7211,-1.6522,0;-9.4632,.2812,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.8829,1.5278,0;-6.2134,.7849,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-5.1665,2.9842,0;

Duplicates CHEMBL104364_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t1.sdf

Formula	C₁₄H₁₈BrN₃O₂S
MW	372.28
InChIKey	BZPCQQWWVCAOBD-HCKMINDGNA-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	-26.92838
PM7_Total_Energy_ev	-3510.43604
PM7_Electronic_Energy_ev	-24327.8919
PM7_Dipole_Debye	8.39265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	346.92
PM7_COSMO_Volue_cubic_ang	385.82
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.7608966666666666
OPENEYE_Name	1-(4-bromophenyl)-~{N}-[4-(1~{H}-imidazol-5-yl)butyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCc2cnc[nH]2)Br
Canonical_SMILES	Brc1ccc(cc1)CS(=O)(=O)NCCCCc1cnc[nH]1
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/h17H
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;s6s9;s5d6;s14;;;s10s17d18d19;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-7.0799,-.4906,0;-8.2413,.7983,0;-7.8267,-1.1635,0;-8.9881,.1254,0;;1.3131,.9519,0;-7.291,.4869,0;-8.7845,-.8589,0;-.3065,.9519,0;-6.5482,1.1563,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-9.5274,-1.5283,0;-6.6041,-.6442,0;-8.3448,1.2875,0;-7.7211,-1.6522,0;-9.4632,.2812,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.8829,1.5278,0;-6.2134,.7849,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-5.1665,2.9842,0;
Duplicates	CHEMBL104364_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104364_t1.sdf