CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04012 (4309)

Formula C₁₈H₂₆N₂O₅S₂

MW 414.53

InChIKey GFEHACHKMVZGNQ-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 3.1262

PSA 137.46

MR 109.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.26609

PM7_Total_Energy_ev -4765.21903

PM7_Electronic_Energy_ev -41211.9787

PM7_Dipole_Debye 8.05765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 385

PM7_COSMO_Volue_cubic_ang 489.66

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.806323476472101

OPENEYE_Name (2~{S})-4-methyl-2-[[(3~{R},4~{R})-4-(p-tolylsulfonyl)thiomorpholine-3-carbonyl]amino]pentanoic acid

SMILES c1cc(ccc1C)S(=O)(=O)N2CCSCC2C(=O)NC(C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C)C

InChI 1/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,4,9,10,16,11,18,5,6,17,12,7,8,20,19,21,22,25,23,24,26,27/E:(1,2)(4,5)(6,7)(22,23)(24,25)/F:14,15,13,1,2,3,4,9,10,16,11,18,5,6,17,12,7,8,20,19,21,25,22,23,24,26,27/E:(1,2)(4,5)(6,7)(24,25)/CRV:27.6/rA:53cCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s7s11;s5;;;;s8s16;s14s15s16;s9s12;s7s17;d7;d8;;;s8;s10s11;s6s19d23d24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s25;/rC:0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-4.5079,0;.8675,-2.4975,0;3.4587,.3022,0;6.0707,-.1191,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;.8675,-5.5079,0;4.4461,-2.4344,0;6.4161,-2.089,0;5.2584,-1.2767,0;5.0857,-.2918,0;5.4311,-2.2617,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;6.4136,.8203,0;-.1325,-1.4975,0;1.8675,-1.4975,0;6.7128,-.8857,0;.8675,1.5129,0;.8675,-1.4975,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;1.3675,-5.5079,0;.3675,-5.5079,0;.8675,-6.0079,0;4.3598,-1.9419,0;4.5325,-2.9269,0;3.9537,-2.5207,0;6.5024,-2.5815,0;6.3297,-1.5965,0;6.9086,-2.0027,0;4.7659,-1.3631,0;5.7509,-1.1904,0;4.9994,.2007,0;5.5175,-2.7542,0;3.9293,-.9341,0;7.2052,-.7994,0;

Duplicates DB04012

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04012.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04012.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04012.sdf

Formula	C₁₈H₂₆N₂O₅S₂
MW	414.53
InChIKey	GFEHACHKMVZGNQ-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	3.1262
PSA	137.46
MR	109.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.26609
PM7_Total_Energy_ev	-4765.21903
PM7_Electronic_Energy_ev	-41211.9787
PM7_Dipole_Debye	8.05765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	385
PM7_COSMO_Volue_cubic_ang	489.66
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.806323476472101
OPENEYE_Name	(2~{S})-4-methyl-2-[[(3~{R},4~{R})-4-(p-tolylsulfonyl)thiomorpholine-3-carbonyl]amino]pentanoic acid
SMILES	c1cc(ccc1C)S(=O)(=O)N2CCSCC2C(=O)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C)C
InChI	1/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,4,9,10,16,11,18,5,6,17,12,7,8,20,19,21,22,25,23,24,26,27/E:(1,2)(4,5)(6,7)(22,23)(24,25)/F:14,15,13,1,2,3,4,9,10,16,11,18,5,6,17,12,7,8,20,19,21,25,22,23,24,26,27/E:(1,2)(4,5)(6,7)(24,25)/CRV:27.6/rA:53cCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s7s11;s5;;;;s8s16;s14s15s16;s9s12;s7s17;d7;d8;;;s8;s10s11;s6s19d23d24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s25;/rC:0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-4.5079,0;.8675,-2.4975,0;3.4587,.3022,0;6.0707,-.1191,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;.8675,-5.5079,0;4.4461,-2.4344,0;6.4161,-2.089,0;5.2584,-1.2767,0;5.0857,-.2918,0;5.4311,-2.2617,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;6.4136,.8203,0;-.1325,-1.4975,0;1.8675,-1.4975,0;6.7128,-.8857,0;.8675,1.5129,0;.8675,-1.4975,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;1.3675,-5.5079,0;.3675,-5.5079,0;.8675,-6.0079,0;4.3598,-1.9419,0;4.5325,-2.9269,0;3.9537,-2.5207,0;6.5024,-2.5815,0;6.3297,-1.5965,0;6.9086,-2.0027,0;4.7659,-1.3631,0;5.7509,-1.1904,0;4.9994,.2007,0;5.5175,-2.7542,0;3.9293,-.9341,0;7.2052,-.7994,0;
Duplicates	DB04012
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04012.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04012.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04012.sdf