CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186968_p0_t0 (2528851)

Formula C₁₉H₂₄BrN₃O₄S

MW 470.38

InChIKey NAGWISYDMMVIPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 6.263

PSA 116.24

MR 113.41

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.07634

PM7_Total_Energy_ev -4793.02033

PM7_Electronic_Energy_ev -41876.2276

PM7_Dipole_Debye 7.90341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 388.03

PM7_COSMO_Volue_cubic_ang 513.74

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.658047572136774

OPENEYE_Name ~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2-nitro-benzenesulfonamide

SMILES c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br

Canonical_SMILES Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1ccccc1[N](=O)O

InChI 1/C19H24BrN3O4S/c20-17-11-9-16(10-12-17)15-21-13-5-1-2-6-14-22-28(26,27)19-8-4-3-7-18(19)23(24)25/h3-4,7-12,21-22H,1-2,5-6,13-15H2

InChI_3D 1S/C19H25BrN3O4S/c20-17-11-9-16(10-12-17)15-21-13-5-1-2-6-14-22-28(26,27)19-8-4-3-7-18(19)23(24)25/h3-4,7-12,21-22H,1-2,5-6,13-15H2,(H,24,25)

AuxInfo 1/0/N:14,15,1,2,16,17,5,6,3,4,7,8,18,19,13,9,12,10,11,28,20,21,22,23,24,25,26,27/E:(9,10)(11,12)(24,25)(26,27)/CRV:23.5,28.6/rA:52nCCCCCCCCCCCCCCCCCCCNNN+O-OOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;s10;s22;d22;;;s11s21d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;.8675,.4975,0;-.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;7.7942,6.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,5.5052,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;2.3856,2.3732,0;2.3886,3.3732,0;3.2502,1.8707,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,5.0052,0;0,-.5,0;-1.3001,.2469,0;8.6581,7.5129,0;7.3579,5.261,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;

Duplicates CHEMBL5186968_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t0.sdf

Formula	C₁₉H₂₄BrN₃O₄S
MW	470.38
InChIKey	NAGWISYDMMVIPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	6.263
PSA	116.24
MR	113.41
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.07634
PM7_Total_Energy_ev	-4793.02033
PM7_Electronic_Energy_ev	-41876.2276
PM7_Dipole_Debye	7.90341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	388.03
PM7_COSMO_Volue_cubic_ang	513.74
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.658047572136774
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2-nitro-benzenesulfonamide
SMILES	c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br
Canonical_SMILES	Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1ccccc1[N](=O)O
InChI	1/C19H24BrN3O4S/c20-17-11-9-16(10-12-17)15-21-13-5-1-2-6-14-22-28(26,27)19-8-4-3-7-18(19)23(24)25/h3-4,7-12,21-22H,1-2,5-6,13-15H2
InChI_3D	1S/C19H25BrN3O4S/c20-17-11-9-16(10-12-17)15-21-13-5-1-2-6-14-22-28(26,27)19-8-4-3-7-18(19)23(24)25/h3-4,7-12,21-22H,1-2,5-6,13-15H2,(H,24,25)
AuxInfo	1/0/N:14,15,1,2,16,17,5,6,3,4,7,8,18,19,13,9,12,10,11,28,20,21,22,23,24,25,26,27/E:(9,10)(11,12)(24,25)(26,27)/CRV:23.5,28.6/rA:52nCCCCCCCCCCCCCCCCCCCNNN+O-OOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;s10;s22;d22;;;s11s21d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;.8675,.4975,0;-.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;7.7942,6.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,5.5052,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;2.3856,2.3732,0;2.3886,3.3732,0;3.2502,1.8707,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,5.0052,0;0,-.5,0;-1.3001,.2469,0;8.6581,7.5129,0;7.3579,5.261,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;
Duplicates	CHEMBL5186968_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t0.sdf