CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13001_p0 (10765)

Formula C₁₇H₂₀N₂O₂S

MW 316.42

InChIKey PFENFDGYVLAFBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.5844

PSA 83.8

MR 93.5399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.42922

PM7_Total_Energy_ev -3497.68951

PM7_Electronic_Energy_ev -25976.09617

PM7_Dipole_Debye 1.61796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.223

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 338.26

PM7_COSMO_Volue_cubic_ang 378.77

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.223

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.38819852093738

OPENEYE_Name ethyl (6~{R})-2-amino-6-benzyl-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carboxylate

SMILES c1ccc(cc1)CN2Cc3c(c(c(s3)N)C(=O)OCC)CC2

Canonical_SMILES CCOC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1

InChI 1/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3

InChI_3D 1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3

AuxInfo 1/0/N:15,17,1,2,3,4,5,12,14,16,13,8,7,9,6,10,11,19,18,20,21,22/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;s7;s9;s12;;s8;s15;s13s14s16;s10;d11;s11s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;/rC:-3.479,3.0007,0;-2.6159,3.5058,0;-3.479,2.0007,0;-1.7439,3.0058,0;-2.607,1.5007,0;2.6938,-.3125,0;1.736,-.0012,0;-1.735,2.0007,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;4.5988,-3.3737,0;-.8675,1.5032,0;4.2899,-2.4226,0;0,1.0058,0;4.2858,.5024,0;2.3336,-2.0067,0;3.9809,-1.4715,0;2.6938,1.3169,0;-3.9128,3.2495,0;-2.6181,4.0058,0;-3.9116,1.7501,0;-1.3124,3.2583,0;-2.607,1.0007,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;-.6188,1.937,0;-1.1162,1.0695,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.5358,.0694,0;4.5358,.9354,0;

Duplicates DB13001_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p0.sdf

Formula	C₁₇H₂₀N₂O₂S
MW	316.42
InChIKey	PFENFDGYVLAFBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.5844
PSA	83.8
MR	93.5399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.42922
PM7_Total_Energy_ev	-3497.68951
PM7_Electronic_Energy_ev	-25976.09617
PM7_Dipole_Debye	1.61796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.223
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	338.26
PM7_COSMO_Volue_cubic_ang	378.77
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.223
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.38819852093738
OPENEYE_Name	ethyl (6~{R})-2-amino-6-benzyl-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carboxylate
SMILES	c1ccc(cc1)CN2Cc3c(c(c(s3)N)C(=O)OCC)CC2
Canonical_SMILES	CCOC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1
InChI	1/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3
InChI_3D	1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3
AuxInfo	1/0/N:15,17,1,2,3,4,5,12,14,16,13,8,7,9,6,10,11,19,18,20,21,22/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;s7;s9;s12;;s8;s15;s13s14s16;s10;d11;s11s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;/rC:-3.479,3.0007,0;-2.6159,3.5058,0;-3.479,2.0007,0;-1.7439,3.0058,0;-2.607,1.5007,0;2.6938,-.3125,0;1.736,-.0012,0;-1.735,2.0007,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;4.5988,-3.3737,0;-.8675,1.5032,0;4.2899,-2.4226,0;0,1.0058,0;4.2858,.5024,0;2.3336,-2.0067,0;3.9809,-1.4715,0;2.6938,1.3169,0;-3.9128,3.2495,0;-2.6181,4.0058,0;-3.9116,1.7501,0;-1.3124,3.2583,0;-2.607,1.0007,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;-.6188,1.937,0;-1.1162,1.0695,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.5358,.0694,0;4.5358,.9354,0;
Duplicates	DB13001_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p0.sdf