CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08003 (7516)

Formula C₂₃H₂₆N₄O₆S

MW 486.54

InChIKey UILYPHAKDBTKQV-VHQWDMRRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 2.7291

PSA 172.91

MR 126.801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.31419

PM7_Total_Energy_ev -5870.99119

PM7_Electronic_Energy_ev -55915.84595

PM7_Dipole_Debye 4.45962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 419.73

PM7_COSMO_Volue_cubic_ang 559.87

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 3.03352325647112

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-2-amino-2-oxo-1-[[4-[(5~{S})-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]methyl]ethyl]-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)NC(=O)C

Canonical_SMILES NC(=O)[C@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C

InChI 1/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/f/h25-27H,24H2

InChI_3D 1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:19,1,2,3,6,7,8,9,4,5,21,20,17,14,11,12,10,22,23,18,13,15,16,25,26,27,24,29,28,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;;s13;s10s17;s14;s11;s12;s15s21;s16s20;s13;s15;s14s23;s16s22;d13;d14;d15;d16;;;s18s24d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;/rC:-1.5038,-3.4106,0;-2.3108,-2.82,0;-1.606,-4.4054,0;-2.0079,-.7538,0;-2.7126,.8316,0;-3.2293,-3.2283,0;-2.5246,-4.8137,0;-2.9264,-1.1621,0;-3.6312,.4233,0;-1.9056,.241,0;-3.3409,-4.2272,0;-3.7427,-.5756,0;1.0015,0,0;-6.3651,-5.4249,0;-5.9765,-.4742,0;-5.7524,-3.1105,0;;-.3065,.9518,0;-7.2789,-5.8311,0;-4.94,-4.938,0;-4.6565,-.9818,0;-5.5703,-1.388,0;-5.3462,-4.0243,0;1.3133,.9518,0;-6.9709,-.3691,0;-6.26,-4.4304,0;-5.1641,-2.3018,0;1.5883,-.8097,0;-5.5564,-6.0132,0;-5.3882,.3344,0;-6.7468,-3.0053,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;-1.0469,-3.2075,0;-2.2575,-2.3228,0;-1.2013,-4.6989,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-3.6328,-2.9329,0;-2.5757,-5.3111,0;-2.9775,-1.6595,0;-4.0346,.7186,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-7.482,-5.3742,0;-7.0758,-6.288,0;-7.7358,-6.0342,0;-5.3969,-5.1411,0;-4.7369,-5.3949,0;-4.4534,-1.4387,0;-4.8596,-.5249,0;-6.0272,-1.5911,0;-4.8893,-3.8212,0;1.789,1.1056,0;-7.2651,-.7734,0;-7.174,.0878,0;-6.6643,-4.1363,0;-4.6669,-2.3544,0;

Duplicates DB08003

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08003.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08003.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08003.sdf

Formula	C₂₃H₂₆N₄O₆S
MW	486.54
InChIKey	UILYPHAKDBTKQV-VHQWDMRRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	2.7291
PSA	172.91
MR	126.801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.31419
PM7_Total_Energy_ev	-5870.99119
PM7_Electronic_Energy_ev	-55915.84595
PM7_Dipole_Debye	4.45962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	419.73
PM7_COSMO_Volue_cubic_ang	559.87
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	3.03352325647112
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-2-amino-2-oxo-1-[[4-[(5~{S})-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]methyl]ethyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)NC(=O)C
Canonical_SMILES	NC(=O)[C@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C
InChI	1/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/f/h25-27H,24H2
InChI_3D	1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:19,1,2,3,6,7,8,9,4,5,21,20,17,14,11,12,10,22,23,18,13,15,16,25,26,27,24,29,28,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;;s13;s10s17;s14;s11;s12;s15s21;s16s20;s13;s15;s14s23;s16s22;d13;d14;d15;d16;;;s18s24d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;/rC:-1.5038,-3.4106,0;-2.3108,-2.82,0;-1.606,-4.4054,0;-2.0079,-.7538,0;-2.7126,.8316,0;-3.2293,-3.2283,0;-2.5246,-4.8137,0;-2.9264,-1.1621,0;-3.6312,.4233,0;-1.9056,.241,0;-3.3409,-4.2272,0;-3.7427,-.5756,0;1.0015,0,0;-6.3651,-5.4249,0;-5.9765,-.4742,0;-5.7524,-3.1105,0;;-.3065,.9518,0;-7.2789,-5.8311,0;-4.94,-4.938,0;-4.6565,-.9818,0;-5.5703,-1.388,0;-5.3462,-4.0243,0;1.3133,.9518,0;-6.9709,-.3691,0;-6.26,-4.4304,0;-5.1641,-2.3018,0;1.5883,-.8097,0;-5.5564,-6.0132,0;-5.3882,.3344,0;-6.7468,-3.0053,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;-1.0469,-3.2075,0;-2.2575,-2.3228,0;-1.2013,-4.6989,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-3.6328,-2.9329,0;-2.5757,-5.3111,0;-2.9775,-1.6595,0;-4.0346,.7186,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-7.482,-5.3742,0;-7.0758,-6.288,0;-7.7358,-6.0342,0;-5.3969,-5.1411,0;-4.7369,-5.3949,0;-4.4534,-1.4387,0;-4.8596,-.5249,0;-6.0272,-1.5911,0;-4.8893,-3.8212,0;1.789,1.1056,0;-7.2651,-.7734,0;-7.174,.0878,0;-6.6643,-4.1363,0;-4.6669,-2.3544,0;
Duplicates	DB08003
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08003.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08003.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08003.sdf