CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04108_p0 (4407)

Formula C₁₉H₂₆N₂O₂S

MW 346.49

InChIKey AIIOXZPEXXZCML-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.9396

PSA 100.65

MR 101.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.63148

PM7_Total_Energy_ev -3824.85632

PM7_Electronic_Energy_ev -32497.26394

PM7_Dipole_Debye 5.45897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 348.29

PM7_COSMO_Volue_cubic_ang 449.69

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 2.9541518498067365

OPENEYE_Name (2~{S},3~{S})-3-amino-5-ethylsulfanyl-2-hydroxy-~{N}-[(1~{S})-1-(1-naphthyl)ethyl]pentanamide

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)C(C(CCSCC)N)O

Canonical_SMILES CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)N

InChI 1/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1

AuxInfo 1/1/N:12,13,15,1,2,3,4,6,5,7,14,16,17,8,10,9,19,18,11,20,21,23,22,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s12;s14;s10s13;s11;s14s18;s19;s11s17;d11;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.0942,4.1324,0;5.0782,10.1351,0;2.5939,4.2624,0;5.0889,6.1351,0;5.0808,9.1351,0;5.0862,7.1351,0;2.5965,3.2624,0;5.0942,4.1351,0;5.0915,5.1351,0;6.0915,5.1378,0;3.5965,3.2651,0;3.5919,4.9971,0;5.0969,3.1351,0;5.0835,8.1351,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.5782,10.1337,0;5.5782,10.1364,0;5.0768,10.6351,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;5.5889,6.1364,0;4.5889,6.1338,0;5.5808,9.1364,0;4.5808,9.1337,0;4.5862,7.1337,0;5.5862,7.1364,0;2.0965,3.2611,0;5.5942,4.1364,0;4.5915,5.1338,0;6.3404,5.5714,0;6.3427,4.7054,0;3.8477,2.8327,0;5.5306,2.8863,0;

Duplicates DB04108_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p0.sdf

Formula	C₁₉H₂₆N₂O₂S
MW	346.49
InChIKey	AIIOXZPEXXZCML-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.9396
PSA	100.65
MR	101.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.63148
PM7_Total_Energy_ev	-3824.85632
PM7_Electronic_Energy_ev	-32497.26394
PM7_Dipole_Debye	5.45897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	348.29
PM7_COSMO_Volue_cubic_ang	449.69
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	2.9541518498067365
OPENEYE_Name	(2~{S},3~{S})-3-amino-5-ethylsulfanyl-2-hydroxy-~{N}-[(1~{S})-1-(1-naphthyl)ethyl]pentanamide
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)C(C(CCSCC)N)O
Canonical_SMILES	CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)N
InChI	1/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1
AuxInfo	1/1/N:12,13,15,1,2,3,4,6,5,7,14,16,17,8,10,9,19,18,11,20,21,23,22,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s12;s14;s10s13;s11;s14s18;s19;s11s17;d11;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.0942,4.1324,0;5.0782,10.1351,0;2.5939,4.2624,0;5.0889,6.1351,0;5.0808,9.1351,0;5.0862,7.1351,0;2.5965,3.2624,0;5.0942,4.1351,0;5.0915,5.1351,0;6.0915,5.1378,0;3.5965,3.2651,0;3.5919,4.9971,0;5.0969,3.1351,0;5.0835,8.1351,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.5782,10.1337,0;5.5782,10.1364,0;5.0768,10.6351,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;5.5889,6.1364,0;4.5889,6.1338,0;5.5808,9.1364,0;4.5808,9.1337,0;4.5862,7.1337,0;5.5862,7.1364,0;2.0965,3.2611,0;5.5942,4.1364,0;4.5915,5.1338,0;6.3404,5.5714,0;6.3427,4.7054,0;3.8477,2.8327,0;5.5306,2.8863,0;
Duplicates	DB04108_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p0.sdf