CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07738_p0 (7214)

Formula C₁₈H₂₇BrN₂O₃S

MW 431.39

InChIKey HESMISSJMKCCAV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.5857

PSA 89.6

MR 110.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.96973

PM7_Total_Energy_ev -4232.50829

PM7_Electronic_Energy_ev -33689.8044

PM7_Dipole_Debye 6.37297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 420.43

PM7_COSMO_Volue_cubic_ang 478.32

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.429566260449782

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

SMILES c1c(c(c(cc1Br)OC)OC)CN2CCC(CC2)NC(=O)CCCS

Canonical_SMILES SCCCC(=O)NC1CCN(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)/f/h20H

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)

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:52nCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8698,4.5143,0;-.0001,6.0156,0;0,4.0104,0;.8697,5.5117,0;.8653,4.5117,0;-.8743,5.5194,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7401,7.0092,0;2.3781,2.6345,0;0,3.0104,0;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;1.7372,6.0092,0;2.3796,3.6345,0;3.3488,-5.3477,0;-1.7396,6.0207,0;-1.3024,4.2636,0;.0021,6.5156,0;-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;1.2401,7.0106,0;2.2401,7.0077,0;1.7415,7.5092,0;2.8781,2.6338,0;1.8781,2.6352,0;2.3774,2.1345,0;.5,3.0104,0;-.5,3.0104,0;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;

Duplicates DB07738_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p0.sdf

Formula	C₁₈H₂₇BrN₂O₃S
MW	431.39
InChIKey	HESMISSJMKCCAV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.5857
PSA	89.6
MR	110.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.96973
PM7_Total_Energy_ev	-4232.50829
PM7_Electronic_Energy_ev	-33689.8044
PM7_Dipole_Debye	6.37297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	420.43
PM7_COSMO_Volue_cubic_ang	478.32
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.429566260449782
OPENEYE_Name	~{N}-[1-[(5-bromo-2,3-dimethoxy-phenyl)methyl]-4-piperidyl]-4-sulfanyl-butanamide
SMILES	c1c(c(c(cc1Br)OC)OC)CN2CCC(CC2)NC(=O)CCCS
Canonical_SMILES	SCCCC(=O)NC1CCN(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)/f/h20H
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)
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:52nCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8698,4.5143,0;-.0001,6.0156,0;0,4.0104,0;.8697,5.5117,0;.8653,4.5117,0;-.8743,5.5194,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7401,7.0092,0;2.3781,2.6345,0;0,3.0104,0;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;1.7372,6.0092,0;2.3796,3.6345,0;3.3488,-5.3477,0;-1.7396,6.0207,0;-1.3024,4.2636,0;.0021,6.5156,0;-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;1.2401,7.0106,0;2.2401,7.0077,0;1.7415,7.5092,0;2.8781,2.6338,0;1.8781,2.6352,0;2.3774,2.1345,0;.5,3.0104,0;-.5,3.0104,0;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;
Duplicates	DB07738_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07738_p0.sdf