CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07736_p7 (7211)

Formula C₁₄H₂₁FN₃OS

MW 298.4

InChIKey CEXXKSSFAKABEN-YJHZKYCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.5173

PSA 87.75

MR 88.3221

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.58125

PM7_Total_Energy_ev -3492.87387

PM7_Electronic_Energy_ev -24887.20529

PM7_Dipole_Debye 12.70376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.585

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 313.6

PM7_COSMO_Volue_cubic_ang 370.25

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 11.585

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -7.728

PM7_Electronigativity_ev 7.728

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 7.742025408348457

OPENEYE_Name (2~{S},4~{R})-4-[(4-fluorophenyl)methyl]-~{N}-(2-sulfanylethyl)piperazin-1-ium-2-carboxamide

SMILES c1cc(ccc1CN2CC[NH2+]C(C2)C(=O)NCCS)F

Canonical_SMILES SCCNC(=O)[C@H]1[NH2+]CCN(C1)Cc1ccc(cc1)F

InChI 1/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/p+1/fC14H21FN3OS/h16-17H/q+1

InChI_3D 1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/p+1/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,13,9,14,12,10,5,6,11,7,19,15,17,16,18,20/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+NNOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s7s10;s5;;s13;s8s11;s9s10s12;s7s13;d7;s6;s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s17;s20;s15;/rC:1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8674,-2.4976,0;.8674,-4.508,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;3.6708,3.7555,0;4.0164,4.6938,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.6998,3.4158,0;.8674,-5.508,0;4.3621,5.6322,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.2016,3.9283,0;4.14,3.5826,0;4.4856,4.521,0;3.5472,4.8667,0;.5453,1.895,0;3.6451,2.4328,0;4.8548,5.7171,0;1.1895,1.895,0;

Duplicates DB07736_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07736_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07736_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07736_p7.sdf

Formula	C₁₄H₂₁FN₃OS
MW	298.4
InChIKey	CEXXKSSFAKABEN-YJHZKYCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.5173
PSA	87.75
MR	88.3221
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.58125
PM7_Total_Energy_ev	-3492.87387
PM7_Electronic_Energy_ev	-24887.20529
PM7_Dipole_Debye	12.70376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.585
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	313.6
PM7_COSMO_Volue_cubic_ang	370.25
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	11.585
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-7.728
PM7_Electronigativity_ev	7.728
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	7.742025408348457
OPENEYE_Name	(2~{S},4~{R})-4-[(4-fluorophenyl)methyl]-~{N}-(2-sulfanylethyl)piperazin-1-ium-2-carboxamide
SMILES	c1cc(ccc1CN2CC[NH2+]C(C2)C(=O)NCCS)F
Canonical_SMILES	SCCNC(=O)[C@H]1[NH2+]CCN(C1)Cc1ccc(cc1)F
InChI	1/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/p+1/fC14H21FN3OS/h16-17H/q+1
InChI_3D	1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/p+1/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,13,9,14,12,10,5,6,11,7,19,15,17,16,18,20/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+NNOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s7s10;s5;;s13;s8s11;s9s10s12;s7s13;d7;s6;s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s17;s20;s15;/rC:1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8674,-2.4976,0;.8674,-4.508,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;3.6708,3.7555,0;4.0164,4.6938,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.6998,3.4158,0;.8674,-5.508,0;4.3621,5.6322,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.2016,3.9283,0;4.14,3.5826,0;4.4856,4.521,0;3.5472,4.8667,0;.5453,1.895,0;3.6451,2.4328,0;4.8548,5.7171,0;1.1895,1.895,0;
Duplicates	DB07736_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07736_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07736_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07736_p7.sdf