CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13001_p7 (10766)

Formula C₁₇H₂₁N₂O₂S

MW 317.43

InChIKey PFENFDGYVLAFBR-UVOPQDCFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.7986

PSA 85

MR 94.5026

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.359

PM7_Total_Energy_ev -3505.24718

PM7_Electronic_Energy_ev -26429.98789

PM7_Dipole_Debye 7.00173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev -3.829

PM7_COSMO_Area_square_ang 339

PM7_COSMO_Volue_cubic_ang 382.6

PM7_Electron_Affinity_ev 3.829

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -7.6585

PM7_Electronigativity_ev 7.6585

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 7.658000032641337

OPENEYE_Name ethyl (6~{R})-2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

SMILES c1ccc(cc1)C[NH+]2Cc3c(c(c(s3)N)C(=O)OCC)CC2

Canonical_SMILES CCOC(=O)c1c(N)sc2c1CC[N@@H+](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/p+1/fC17H21N2O2S/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-4.6864,.1699,0;-4.349,1.1113,0;-4.0444,-.5967,0;-3.3594,1.2878,0;-3.0548,-.4202,0;2.6938,-.3125,0;1.736,-.0012,0;-2.7073,.5229,0;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;-1.7228,.6985,0;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;-5.1787,.0821,0;-4.6717,1.4932,0;-4.2151,-1.0667,0;-3.1907,1.7585,0;-2.7338,-.8036,0;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;-1.8106,1.1908,0;-1.635,.2063,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.5358,.0694,0;4.5358,.9354,0;-.1729,1.475,0;

Duplicates DB13001_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p7.sdf

Formula	C₁₇H₂₁N₂O₂S
MW	317.43
InChIKey	PFENFDGYVLAFBR-UVOPQDCFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.7986
PSA	85
MR	94.5026
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.359
PM7_Total_Energy_ev	-3505.24718
PM7_Electronic_Energy_ev	-26429.98789
PM7_Dipole_Debye	7.00173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	-3.829
PM7_COSMO_Area_square_ang	339
PM7_COSMO_Volue_cubic_ang	382.6
PM7_Electron_Affinity_ev	3.829
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-7.6585
PM7_Electronigativity_ev	7.6585
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	7.658000032641337
OPENEYE_Name	ethyl (6~{R})-2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILES	c1ccc(cc1)C[NH+]2Cc3c(c(c(s3)N)C(=O)OCC)CC2
Canonical_SMILES	CCOC(=O)c1c(N)sc2c1CC[N@@H+](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/p+1/fC17H21N2O2S/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-4.6864,.1699,0;-4.349,1.1113,0;-4.0444,-.5967,0;-3.3594,1.2878,0;-3.0548,-.4202,0;2.6938,-.3125,0;1.736,-.0012,0;-2.7073,.5229,0;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;-1.7228,.6985,0;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;-5.1787,.0821,0;-4.6717,1.4932,0;-4.2151,-1.0667,0;-3.1907,1.7585,0;-2.7338,-.8036,0;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;-1.8106,1.1908,0;-1.635,.2063,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.5358,.0694,0;4.5358,.9354,0;-.1729,1.475,0;
Duplicates	DB13001_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13001_p7.sdf