CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07734_p7 (7207)

Formula C₁₆H₂₅N₂OS

MW 293.45

InChIKey XNIXPLIQGKQSIE-DVXLCAAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.0202

PSA 72.34

MR 91.2614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.72679

PM7_Total_Energy_ev -3141.51825

PM7_Electronic_Energy_ev -23221.79033

PM7_Dipole_Debye 14.05144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.39

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 346.08

PM7_COSMO_Volue_cubic_ang 383.73

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 10.39

PM7_Energy_Gap_ev 6.405

PM7_Global_Hardness_ev 3.2025

PM7_Global_Softness_ev 0.312256049960968

PM7_Chemical_Potential_ev -7.1875

PM7_Electronigativity_ev 7.1875

PM7_Back_Donation_Energy_ev -0.800625

PM7_Electrophilicity_ev 8.065598165495706

OPENEYE_Name ~{N}-(1-benzylpiperidin-1-ium-4-yl)-4-sulfanyl-butanamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)CCCS

Canonical_SMILES SCCCC(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)/p+1/fC16H25N2OS/h17-18H/q+1

InChI_3D 1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)/p+1

AuxInfo 1/1/N:1,2,3,15,4,5,14,8,9,10,11,16,13,6,12,7,18,17,19,20/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s6;s7;s14;s15;s10s11s13;s7s12;d7;s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;s17;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-1.7718,4.1135,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-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;3.3488,-5.3477,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;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 DB07734_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p7.sdf

Formula	C₁₆H₂₅N₂OS
MW	293.45
InChIKey	XNIXPLIQGKQSIE-DVXLCAAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.0202
PSA	72.34
MR	91.2614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.72679
PM7_Total_Energy_ev	-3141.51825
PM7_Electronic_Energy_ev	-23221.79033
PM7_Dipole_Debye	14.05144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.39
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	346.08
PM7_COSMO_Volue_cubic_ang	383.73
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	10.39
PM7_Energy_Gap_ev	6.405
PM7_Global_Hardness_ev	3.2025
PM7_Global_Softness_ev	0.312256049960968
PM7_Chemical_Potential_ev	-7.1875
PM7_Electronigativity_ev	7.1875
PM7_Back_Donation_Energy_ev	-0.800625
PM7_Electrophilicity_ev	8.065598165495706
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-4-sulfanyl-butanamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)CCCS
Canonical_SMILES	SCCCC(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)/p+1/fC16H25N2OS/h17-18H/q+1
InChI_3D	1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)/p+1
AuxInfo	1/1/N:1,2,3,15,4,5,14,8,9,10,11,16,13,6,12,7,18,17,19,20/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s6;s7;s14;s15;s10s11s13;s7s12;d7;s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;s17;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-1.7718,4.1135,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-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;3.3488,-5.3477,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;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	DB07734_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p7.sdf