CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11409_p7 (9166)

Formula C₂₀H₂₃N₄O₆S

MW 447.49

InChIKey HMCCXLBXIJMERM-VKOWDBFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.1912

PSA 164.14

MR 115.563

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.99698

PM7_Total_Energy_ev -5453.61331

PM7_Electronic_Energy_ev -47102.00862

PM7_Dipole_Debye 12.23154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.962

PM7_LUMO_Energy_ev -4.817

PM7_COSMO_Area_square_ang 436.85

PM7_COSMO_Volue_cubic_ang 517.94

PM7_Electron_Affinity_ev 4.817

PM7_Ionization_Energy_ev 10.962

PM7_Energy_Gap_ev 6.145

PM7_Global_Hardness_ev 3.0725

PM7_Global_Softness_ev 0.32546786004882017

PM7_Chemical_Potential_ev -7.8895

PM7_Electronigativity_ev 7.8895

PM7_Back_Donation_Energy_ev -0.768125

PM7_Electrophilicity_ev 10.129244955248168

OPENEYE_Name bis(methoxycarbonylamino)methylene-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanyl-phenyl]ammonium

SMILES c1ccc(cc1)Sc2ccc(c(c2)NC(=O)COC)[NH+]=C(NC(=O)OC)NC(=O)OC

Canonical_SMILES COCC(=O)Nc1cc(ccc1[NH]=C(NC(=O)OC)NC(=O)OC)Sc1ccccc1

InChI 1/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)/p+1/fC20H23N4O6S/h21-24H/q+1

InChI_3D 1S/C20H23N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,26)(H,24,27)

AuxInfo 1/1/N:19,17,18,1,2,3,5,6,7,4,8,20,11,12,9,10,13,14,15,16,22,21,23,24,25,26,27,30,28,29,31/E:(2,3)(5,6)(7,8)(19,20)(23,24)(26,27)(29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;;;;s13;s9d14;s10s13;s14s15;s14s16;d13;d15;d16;s15s17;s16s18;s19s20;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;-3.2566,4.8906,0;-2.392,5.3931,0;0,2.0104,0;-1.5155,3.8854,0;-1.5292,7.6444,0;-5.6382,5.2656,0;-6.5042,3.7656,0;-6.5042,6.7656,0;-8.2362,3.7656,0;-7.3702,8.2656,0;1.071,6.1482,0;-.6625,7.1456,0;-4.7721,5.7656,0;-2.3945,7.1431,0;-5.6382,4.2656,0;-6.5042,5.7656,0;-1.5307,8.6444,0;-6.5042,2.7656,0;-5.6382,7.2656,0;-7.3702,4.2656,0;-7.3702,7.2656,0;.2043,6.6469,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;-7.9862,3.3326,0;-8.4862,4.1986,0;-8.6693,3.5156,0;-7.8702,8.2656,0;-6.8702,8.2656,0;-7.3702,8.7656,0;1.3204,6.5815,0;.8216,5.7148,0;1.5044,5.8988,0;-.9119,6.7123,0;-.4131,7.579,0;-2.8279,7.3925,0;-5.2052,4.0156,0;-6.9372,5.5156,0;-4.7721,6.2656,0;

Duplicates DB11409_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p7.sdf

Formula	C₂₀H₂₃N₄O₆S
MW	447.49
InChIKey	HMCCXLBXIJMERM-VKOWDBFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.1912
PSA	164.14
MR	115.563
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.99698
PM7_Total_Energy_ev	-5453.61331
PM7_Electronic_Energy_ev	-47102.00862
PM7_Dipole_Debye	12.23154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.962
PM7_LUMO_Energy_ev	-4.817
PM7_COSMO_Area_square_ang	436.85
PM7_COSMO_Volue_cubic_ang	517.94
PM7_Electron_Affinity_ev	4.817
PM7_Ionization_Energy_ev	10.962
PM7_Energy_Gap_ev	6.145
PM7_Global_Hardness_ev	3.0725
PM7_Global_Softness_ev	0.32546786004882017
PM7_Chemical_Potential_ev	-7.8895
PM7_Electronigativity_ev	7.8895
PM7_Back_Donation_Energy_ev	-0.768125
PM7_Electrophilicity_ev	10.129244955248168
OPENEYE_Name	bis(methoxycarbonylamino)methylene-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanyl-phenyl]ammonium
SMILES	c1ccc(cc1)Sc2ccc(c(c2)NC(=O)COC)[NH+]=C(NC(=O)OC)NC(=O)OC
Canonical_SMILES	COCC(=O)Nc1cc(ccc1[NH]=C(NC(=O)OC)NC(=O)OC)Sc1ccccc1
InChI	1/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)/p+1/fC20H23N4O6S/h21-24H/q+1
InChI_3D	1S/C20H23N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,26)(H,24,27)
AuxInfo	1/1/N:19,17,18,1,2,3,5,6,7,4,8,20,11,12,9,10,13,14,15,16,22,21,23,24,25,26,27,30,28,29,31/E:(2,3)(5,6)(7,8)(19,20)(23,24)(26,27)(29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;;;;s13;s9d14;s10s13;s14s15;s14s16;d13;d15;d16;s15s17;s16s18;s19s20;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;-3.2566,4.8906,0;-2.392,5.3931,0;0,2.0104,0;-1.5155,3.8854,0;-1.5292,7.6444,0;-5.6382,5.2656,0;-6.5042,3.7656,0;-6.5042,6.7656,0;-8.2362,3.7656,0;-7.3702,8.2656,0;1.071,6.1482,0;-.6625,7.1456,0;-4.7721,5.7656,0;-2.3945,7.1431,0;-5.6382,4.2656,0;-6.5042,5.7656,0;-1.5307,8.6444,0;-6.5042,2.7656,0;-5.6382,7.2656,0;-7.3702,4.2656,0;-7.3702,7.2656,0;.2043,6.6469,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;-7.9862,3.3326,0;-8.4862,4.1986,0;-8.6693,3.5156,0;-7.8702,8.2656,0;-6.8702,8.2656,0;-7.3702,8.7656,0;1.3204,6.5815,0;.8216,5.7148,0;1.5044,5.8988,0;-.9119,6.7123,0;-.4131,7.579,0;-2.8279,7.3925,0;-5.2052,4.0156,0;-6.9372,5.5156,0;-4.7721,6.2656,0;
Duplicates	DB11409_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p7.sdf