CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07738_p7 (7215)

Formula C₁₈H₂₈BrN₂O₃S

MW 432.39

InChIKey HESMISSJMKCCAV-ZXTWNOODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.7999

PSA 90.8

MR 111.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.84571

PM7_Total_Energy_ev -4240.24753

PM7_Electronic_Energy_ev -34322.42265

PM7_Dipole_Debye 11.59676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.328

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 417.37

PM7_COSMO_Volue_cubic_ang 480.82

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 10.328

PM7_Energy_Gap_ev 6.506

PM7_Global_Hardness_ev 3.253

PM7_Global_Softness_ev 0.3074085459575776

PM7_Chemical_Potential_ev -7.075

PM7_Electronigativity_ev 7.075

PM7_Back_Donation_Energy_ev -0.81325

PM7_Electrophilicity_ev 7.693763449123885

OPENEYE_Name ~{N}-[1-[(5-bromo-2,3-dimethoxy-phenyl)methyl]piperidin-1-ium-4-yl]-4-sulfanyl-butanamide

SMILES c1c(c(c(cc1Br)OC)OC)C[NH+]2CCC(CC2)NC(=O)CCCS

Canonical_SMILES SCCCC(=O)N[C@@H]1CC[N@H+](CC1)Cc1cc(Br)cc(c1OC)OC

InChI 1/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)/p+1/fC18H28BrN2O3S/h20-21H/q+1

InChI_3D 1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)/p+1

AuxInfo 1/1/N:13,14,17,16,8,9,10,11,18,1,2,15,3,6,12,4,7,5,25,20,19,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCN+NOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;;s8;s9;s8s9;;;s3;s7;s16;s17;s10s11s15;s7s12;d7;s4s13;s5s14;s18;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s24;s19;/rC:1.4312,5.0593,0;3.0636,5.6471,0;1.7718,4.1135,0;3.4042,4.7014,0;2.7566,3.9394,0;2.0754,5.8309,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.0347,5.2858,0;4.0796,2.8215,0;1.1275,3.3488,0;1.4227,-3.0477,0;2.0647,-3.8144,0;2.7068,-4.581,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;4.3881,4.5229,0;3.0954,2.9985,0;3.3488,-5.3477,0;1.7366,6.7717,0;.9389,5.1463,0;3.3874,6.0281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.6532,5.6091,0;5.4161,4.9626,0;5.3579,5.6673,0;4.1681,3.3136,0;3.9911,2.3294,0;4.5717,2.733,0;1.5099,3.0266,0;.7451,3.6709,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.6814,-4.1354,0;2.4481,-3.4933,0;2.3235,-4.902,0;3.0901,-4.26,0;1.6161,-1.2553,0;3.1774,-5.8174,0;-.3221,2.3928,0;

Duplicates DB07738_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p7.sdf

Formula	C₁₈H₂₈BrN₂O₃S
MW	432.39
InChIKey	HESMISSJMKCCAV-ZXTWNOODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.7999
PSA	90.8
MR	111.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.84571
PM7_Total_Energy_ev	-4240.24753
PM7_Electronic_Energy_ev	-34322.42265
PM7_Dipole_Debye	11.59676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.328
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	417.37
PM7_COSMO_Volue_cubic_ang	480.82
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	10.328
PM7_Energy_Gap_ev	6.506
PM7_Global_Hardness_ev	3.253
PM7_Global_Softness_ev	0.3074085459575776
PM7_Chemical_Potential_ev	-7.075
PM7_Electronigativity_ev	7.075
PM7_Back_Donation_Energy_ev	-0.81325
PM7_Electrophilicity_ev	7.693763449123885
OPENEYE_Name	~{N}-[1-[(5-bromo-2,3-dimethoxy-phenyl)methyl]piperidin-1-ium-4-yl]-4-sulfanyl-butanamide
SMILES	c1c(c(c(cc1Br)OC)OC)C[NH+]2CCC(CC2)NC(=O)CCCS
Canonical_SMILES	SCCCC(=O)N[C@@H]1CC[N@H+](CC1)Cc1cc(Br)cc(c1OC)OC
InChI	1/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)/p+1/fC18H28BrN2O3S/h20-21H/q+1
InChI_3D	1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)/p+1
AuxInfo	1/1/N:13,14,17,16,8,9,10,11,18,1,2,15,3,6,12,4,7,5,25,20,19,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCN+NOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;;s8;s9;s8s9;;;s3;s7;s16;s17;s10s11s15;s7s12;d7;s4s13;s5s14;s18;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s24;s19;/rC:1.4312,5.0593,0;3.0636,5.6471,0;1.7718,4.1135,0;3.4042,4.7014,0;2.7566,3.9394,0;2.0754,5.8309,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.0347,5.2858,0;4.0796,2.8215,0;1.1275,3.3488,0;1.4227,-3.0477,0;2.0647,-3.8144,0;2.7068,-4.581,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;4.3881,4.5229,0;3.0954,2.9985,0;3.3488,-5.3477,0;1.7366,6.7717,0;.9389,5.1463,0;3.3874,6.0281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.6532,5.6091,0;5.4161,4.9626,0;5.3579,5.6673,0;4.1681,3.3136,0;3.9911,2.3294,0;4.5717,2.733,0;1.5099,3.0266,0;.7451,3.6709,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.6814,-4.1354,0;2.4481,-3.4933,0;2.3235,-4.902,0;3.0901,-4.26,0;1.6161,-1.2553,0;3.1774,-5.8174,0;-.3221,2.3928,0;
Duplicates	DB07738_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p7.sdf