CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186968_p0_t1 (2528852)

Formula C₁₉H₂₅BrN₃O₄S

MW 471.39

InChIKey NAGWISYDMMVIPV-IZVQDUTONA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.9545

PSA 116.98

MR 116.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.70991

PM7_Total_Energy_ev -4800.64572

PM7_Electronic_Energy_ev -40904.2548

PM7_Dipole_Debye 13.49243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.062

PM7_LUMO_Energy_ev -3.73

PM7_COSMO_Area_square_ang 413.84

PM7_COSMO_Volue_cubic_ang 506.18

PM7_Electron_Affinity_ev 3.73

PM7_Ionization_Energy_ev 12.062

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -7.896

PM7_Electronigativity_ev 7.896

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 7.482815170427268

OPENEYE_Name (4-bromophenyl)methyl-[6-[(2-nitrophenyl)sulfonylamino]hexyl]ammonium

SMILES c1ccc(c(c1)N(=O)=O)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccccc1N(=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/p+1/fC19H25BrN3O4S/h21H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:15,14,1,2,17,16,5,6,3,4,7,8,19,18,13,9,12,10,11,28,22,20,21,23,24,25,26,27/E:(9,10)(11,12)(24,25)(26,27)/F:m/E:m/CRV:23.5,28.6/rA:53nCCCCCCCCCCCCCCCCCCCNNN+OOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s18;s10;s13s19;d21;d21;;;s11s20d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;/rC:;-.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;.8675,.4975,0;-.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;7.7942,8.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,9.5156,0;6.9282,8.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;2.3856,2.3732,0;6.0622,7.5104,0;2.3886,3.3732,0;3.2502,1.8707,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,10.0156,0;0,-.5,0;-1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;1.3001,.2469,0;-1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;7.1782,7.5774,0;6.6782,8.4434,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.116,4.0774,0;.616,4.9434,0;4.9462,7.4434,0;5.4462,6.5774,0;-.433,4.2604,0;6.3122,7.0774,0;5.8122,7.9434,0;

Duplicates CHEMBL5186968_p0_t1;CHEMBL5186968_p7_t0;CHEMBL5186968_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t1.sdf

Formula	C₁₉H₂₅BrN₃O₄S
MW	471.39
InChIKey	NAGWISYDMMVIPV-IZVQDUTONA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.9545
PSA	116.98
MR	116.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.70991
PM7_Total_Energy_ev	-4800.64572
PM7_Electronic_Energy_ev	-40904.2548
PM7_Dipole_Debye	13.49243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.062
PM7_LUMO_Energy_ev	-3.73
PM7_COSMO_Area_square_ang	413.84
PM7_COSMO_Volue_cubic_ang	506.18
PM7_Electron_Affinity_ev	3.73
PM7_Ionization_Energy_ev	12.062
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-7.896
PM7_Electronigativity_ev	7.896
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	7.482815170427268
OPENEYE_Name	(4-bromophenyl)methyl-[6-[(2-nitrophenyl)sulfonylamino]hexyl]ammonium
SMILES	c1ccc(c(c1)N(=O)=O)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccccc1N(=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/p+1/fC19H25BrN3O4S/h21H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:15,14,1,2,17,16,5,6,3,4,7,8,19,18,13,9,12,10,11,28,22,20,21,23,24,25,26,27/E:(9,10)(11,12)(24,25)(26,27)/F:m/E:m/CRV:23.5,28.6/rA:53nCCCCCCCCCCCCCCCCCCCNNN+OOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s18;s10;s13s19;d21;d21;;;s11s20d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;/rC:;-.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;.8675,.4975,0;-.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;7.7942,8.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,9.5156,0;6.9282,8.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;2.3856,2.3732,0;6.0622,7.5104,0;2.3886,3.3732,0;3.2502,1.8707,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,10.0156,0;0,-.5,0;-1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;1.3001,.2469,0;-1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;7.1782,7.5774,0;6.6782,8.4434,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.116,4.0774,0;.616,4.9434,0;4.9462,7.4434,0;5.4462,6.5774,0;-.433,4.2604,0;6.3122,7.0774,0;5.8122,7.9434,0;
Duplicates	CHEMBL5186968_p0_t1;CHEMBL5186968_p7_t0;CHEMBL5186968_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186968_p0_t1.sdf