CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01737_s0_p0 (1970)

Formula C₂₀H₂₄N₄O₅S

MW 432.49

InChIKey YAEIKQDHLCFGAA-JXYMVSTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 3.1205

PSA 159.82

MR 111.376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.7638

PM7_Total_Energy_ev -5178.43001

PM7_Electronic_Energy_ev -46747.60771

PM7_Dipole_Debye 9.91664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 374.43

PM7_COSMO_Volue_cubic_ang 518.79

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.8680474590626766

OPENEYE_Name methyl (2~{S})-3-(3-carbamimidoylphenyl)-2-[[2-(p-tolylsulfonylamino)acetyl]amino]propanoate

SMILES c1cc(cc(c1)CC(C(=O)OC)NC(=O)CNS(=O)(=O)c2ccc(cc2)C)C(=N)N

Canonical_SMILES COC(=O)[C@H](Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C

InChI 1/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/f/h21,24H,22H2

InChI_3D 1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1

AuxInfo 1/1/N:16,17,1,3,2,4,5,6,7,8,18,19,10,11,9,12,20,14,13,15,21,22,24,23,25,26,27,28,29,30/E:(6,7)(8,9)(21,22)(27,28)/F:m/E:(6,7)(8,9)(27,28)/CRV:30.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;s9;;;s10;;s11;s14;s15s18;w13;s13;s14s20;s19;d14;d15;;;s15s17;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-3.4745,10.0181,0;-4.342,8.5156,0;-2.604,9.5155,0;-3.4715,8.013,0;.8675,1.5027,0;.8675,.4975,0;-4.3391,9.5156,0;0,2.0104,0;-2.5981,8.5104,0;1.7328,-.0038,0;-.866,5.5104,0;1,4.0104,0;-5.2052,10.0156,0;2.5,4.8764,0;0,3.0104,0;-.866,6.5104,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;0,5.0104,0;-.866,7.5104,0;-1.7321,5.0104,0;1.5,3.1444,0;-1.2321,8.8764,0;-2.2321,7.1444,0;1.5,4.8764,0;-1.7321,8.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-3.4753,10.5181,0;-4.7754,8.2662,0;-2.1717,9.7668,0;-3.473,7.513,0;1.3012,1.7514,0;-5.4552,9.5826,0;-4.9552,10.4486,0;-5.6382,10.2656,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.5,4.0104,0;3.0322,.2444,0;1.298,-1.2531,0;2.164,-1.2544,0;.433,5.2604,0;-.433,7.7604,0;

Duplicates DB01737_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p0.sdf

Formula	C₂₀H₂₄N₄O₅S
MW	432.49
InChIKey	YAEIKQDHLCFGAA-JXYMVSTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	3.1205
PSA	159.82
MR	111.376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.7638
PM7_Total_Energy_ev	-5178.43001
PM7_Electronic_Energy_ev	-46747.60771
PM7_Dipole_Debye	9.91664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	374.43
PM7_COSMO_Volue_cubic_ang	518.79
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.8680474590626766
OPENEYE_Name	methyl (2~{S})-3-(3-carbamimidoylphenyl)-2-[[2-(p-tolylsulfonylamino)acetyl]amino]propanoate
SMILES	c1cc(cc(c1)CC(C(=O)OC)NC(=O)CNS(=O)(=O)c2ccc(cc2)C)C(=N)N
Canonical_SMILES	COC(=O)[C@H](Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C
InChI	1/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/f/h21,24H,22H2
InChI_3D	1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,3,2,4,5,6,7,8,18,19,10,11,9,12,20,14,13,15,21,22,24,23,25,26,27,28,29,30/E:(6,7)(8,9)(21,22)(27,28)/F:m/E:(6,7)(8,9)(27,28)/CRV:30.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;s9;;;s10;;s11;s14;s15s18;w13;s13;s14s20;s19;d14;d15;;;s15s17;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-3.4745,10.0181,0;-4.342,8.5156,0;-2.604,9.5155,0;-3.4715,8.013,0;.8675,1.5027,0;.8675,.4975,0;-4.3391,9.5156,0;0,2.0104,0;-2.5981,8.5104,0;1.7328,-.0038,0;-.866,5.5104,0;1,4.0104,0;-5.2052,10.0156,0;2.5,4.8764,0;0,3.0104,0;-.866,6.5104,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;0,5.0104,0;-.866,7.5104,0;-1.7321,5.0104,0;1.5,3.1444,0;-1.2321,8.8764,0;-2.2321,7.1444,0;1.5,4.8764,0;-1.7321,8.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-3.4753,10.5181,0;-4.7754,8.2662,0;-2.1717,9.7668,0;-3.473,7.513,0;1.3012,1.7514,0;-5.4552,9.5826,0;-4.9552,10.4486,0;-5.6382,10.2656,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.5,4.0104,0;3.0322,.2444,0;1.298,-1.2531,0;2.164,-1.2544,0;.433,5.2604,0;-.433,7.7604,0;
Duplicates	DB01737_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01737_s0_p0.sdf