CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12795 (10573)

Formula C₁₆H₂₆N₂O₆S₂

MW 406.51

InChIKey MQXRTCVZPIHBLD-YZJCRWSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.4212

PSA 183.4

MR 101.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.6795

PM7_Total_Energy_ev -4816.68599

PM7_Electronic_Energy_ev -38918.10422

PM7_Dipole_Debye 5.36892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 391.21

PM7_COSMO_Volue_cubic_ang 479.04

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 7.229

PM7_Global_Hardness_ev 3.6145

PM7_Global_Softness_ev 0.2766634389265459

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -0.903625

PM7_Electrophilicity_ev 2.909943595241389

OPENEYE_Name (4~{S})-5-[[(1~{S})-1-carboxyethyl]amino]-4-[5-[(3~{R})-dithiolan-3-yl]pentanoylamino]-5-oxo-pentanoic acid

SMILES C(=O)(CCCCC1CCSS1)NC(C(=O)NC(C(=O)O)C)CCC(=O)O

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)O)CCCC[C@H]1SSCC1

InChI 1/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/f/h17-18,20,23H

InChI_3D 1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1

AuxInfo 1/1/N:8,14,12,11,9,13,10,5,6,16,7,15,1,3,2,4,18,17,19,21,23,20,22,24,25,26/E:(20,21)(23,24)/F:8,14,12,11,9,13,10,5,6,16,7,15,1,3,2,4,18,17,19,23,21,20,24,22,25,26/rA:52cCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1;s3;s7;s9;s10;s11s12;s2s13;s4s8;s1s15;s2s16;d1;d2;d3;d4;s3;s4;s6;s7s25;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s23;s24;/rC:-3.9167,3.1943,0;-6.15,4.0571,0;-6.8782,1.324,0;-8.5166,4.4198,0;;1.0015,0,0;-.3065,.9518,0;-8.1525,5.7863,0;-3.0514,3.6955,0;-6.0129,1.8252,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-5.1476,2.3265,0;-1.6849,3.3314,0;-5.6488,3.1918,0;-7.6513,4.921,0;-4.7835,3.693,0;-7.15,4.0557,0;-3.9153,2.1943,0;-5.6513,4.9238,0;-7.7449,1.8228,0;-8.5152,3.4198,0;-6.8768,.324,0;-9.3833,4.9185,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-7.7198,6.0369,0;-8.5851,5.5357,0;-8.4031,6.219,0;-2.8008,3.2628,0;-3.302,4.1281,0;-6.2635,2.2579,0;-5.7623,1.3926,0;-1.6163,2.2155,0;-.751,2.7167,0;-2.4367,4.6294,0;-1.7535,4.4473,0;-4.7149,2.5771,0;-4.8969,1.8938,0;-2.1175,3.0808,0;-1.2522,3.582,0;-6.0815,2.9412,0;-7.2186,5.1716,0;-4.7842,4.193,0;-7.3994,3.6223,0;-7.3094,.0734,0;-9.816,4.6679,0;

Duplicates DB12795

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12795.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12795.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12795.sdf

Formula	C₁₆H₂₆N₂O₆S₂
MW	406.51
InChIKey	MQXRTCVZPIHBLD-YZJCRWSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.4212
PSA	183.4
MR	101.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.6795
PM7_Total_Energy_ev	-4816.68599
PM7_Electronic_Energy_ev	-38918.10422
PM7_Dipole_Debye	5.36892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	391.21
PM7_COSMO_Volue_cubic_ang	479.04
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	7.229
PM7_Global_Hardness_ev	3.6145
PM7_Global_Softness_ev	0.2766634389265459
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-0.903625
PM7_Electrophilicity_ev	2.909943595241389
OPENEYE_Name	(4~{S})-5-[[(1~{S})-1-carboxyethyl]amino]-4-[5-[(3~{R})-dithiolan-3-yl]pentanoylamino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCCCC1CCSS1)NC(C(=O)NC(C(=O)O)C)CCC(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)O)CCCC[C@H]1SSCC1
InChI	1/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/f/h17-18,20,23H
InChI_3D	1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1
AuxInfo	1/1/N:8,14,12,11,9,13,10,5,6,16,7,15,1,3,2,4,18,17,19,21,23,20,22,24,25,26/E:(20,21)(23,24)/F:8,14,12,11,9,13,10,5,6,16,7,15,1,3,2,4,18,17,19,23,21,20,24,22,25,26/rA:52cCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s1;s3;s7;s9;s10;s11s12;s2s13;s4s8;s1s15;s2s16;d1;d2;d3;d4;s3;s4;s6;s7s25;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s23;s24;/rC:-3.9167,3.1943,0;-6.15,4.0571,0;-6.8782,1.324,0;-8.5166,4.4198,0;;1.0015,0,0;-.3065,.9518,0;-8.1525,5.7863,0;-3.0514,3.6955,0;-6.0129,1.8252,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-5.1476,2.3265,0;-1.6849,3.3314,0;-5.6488,3.1918,0;-7.6513,4.921,0;-4.7835,3.693,0;-7.15,4.0557,0;-3.9153,2.1943,0;-5.6513,4.9238,0;-7.7449,1.8228,0;-8.5152,3.4198,0;-6.8768,.324,0;-9.3833,4.9185,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-7.7198,6.0369,0;-8.5851,5.5357,0;-8.4031,6.219,0;-2.8008,3.2628,0;-3.302,4.1281,0;-6.2635,2.2579,0;-5.7623,1.3926,0;-1.6163,2.2155,0;-.751,2.7167,0;-2.4367,4.6294,0;-1.7535,4.4473,0;-4.7149,2.5771,0;-4.8969,1.8938,0;-2.1175,3.0808,0;-1.2522,3.582,0;-6.0815,2.9412,0;-7.2186,5.1716,0;-4.7842,4.193,0;-7.3994,3.6223,0;-7.3094,.0734,0;-9.816,4.6679,0;
Duplicates	DB12795
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12795.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12795.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12795.sdf