CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05932_p0_t1 (5597)

Formula C₁₈H₂₀N₅O₃S

MW 386.45

InChIKey GAOHLWCIAJNSEE-WFNCAVLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.6073

PSA 149.05

MR 105.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.77066

PM7_Total_Energy_ev -4467.75168

PM7_Electronic_Energy_ev -33586.62378

PM7_Dipole_Debye 33.05152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.297

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 402.35

PM7_COSMO_Volue_cubic_ang 439.64

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 10.297

PM7_Energy_Gap_ev 6.302

PM7_Global_Hardness_ev 3.151

PM7_Global_Softness_ev 0.317359568390987

PM7_Chemical_Potential_ev -7.146

PM7_Electronigativity_ev 7.146

PM7_Back_Donation_Energy_ev -0.78775

PM7_Electrophilicity_ev 8.103033322754682

OPENEYE_Name [(1~{S})-2-[4-[[2-(methoxycarbonylamino)-3~{H}-benzimidazol-5-yl]sulfanyl]anilino]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1cc(cc2c1nc([nH]2)NC(=O)OC)Sc3ccc(cc3)NC(=O)C(C)[NH3+]

Canonical_SMILES COC(=O)Nc1[nH]c2c(n1)ccc(c2)Sc1ccc(cc1)NC(=O)[C@@H]([NH3+])C

InChI 1/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/p+1/fC18H20N5O3S/h19-20,22-23H/q+1

InChI_3D 1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/p+1/t10-/m0/s1

AuxInfo 1/1/N:16,17,2,3,5,6,4,1,7,18,10,11,12,8,9,14,13,15,23,21,19,20,22,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s5d6;s4d7;;;;;;s14s16;s8d13;s9s13;s10s14;s13s15;s18;d14;d15;s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;/rC:.868,-.4979,0;-.6579,4.3918,0;-2.3929,4.3867,0;;-.655,3.3866,0;-2.39,3.3816,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-1.5268,4.8868,0;-1.521,2.8764,0;0,1.0058,0;3.2858,.5022,0;-.6652,6.3893,0;4.7857,1.3683,0;.3319,7.3922,0;6.2857,2.2344,0;-.6681,7.3893,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.5298,5.8868,0;4.2858,.5023,0;-1.6681,7.3864,0;.2023,5.8918,0;4.2857,2.2343,0;5.7857,1.3684,0;-1.5181,1.8764,0;.8677,-.9979,0;-.226,4.6437,0;-2.8263,4.6361,0;-.4327,-.2506,0;-.2205,3.1391,0;-2.823,3.1316,0;.868,2.0137,0;.3333,6.8922,0;.3304,7.8922,0;.8319,7.3936,0;6.7187,1.9845,0;5.8527,2.4844,0;6.5357,2.6675,0;-.6696,7.8893,0;2.8483,1.7923,0;-1.9635,6.1355,0;4.5358,.0693,0;-1.6696,7.8864,0;-1.6666,6.8864,0;-2.1681,7.3849,0;

Duplicates DB05932_p0_t1;DB05932_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t1.sdf

Formula	C₁₈H₂₀N₅O₃S
MW	386.45
InChIKey	GAOHLWCIAJNSEE-WFNCAVLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.6073
PSA	149.05
MR	105.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.77066
PM7_Total_Energy_ev	-4467.75168
PM7_Electronic_Energy_ev	-33586.62378
PM7_Dipole_Debye	33.05152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.297
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	402.35
PM7_COSMO_Volue_cubic_ang	439.64
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	10.297
PM7_Energy_Gap_ev	6.302
PM7_Global_Hardness_ev	3.151
PM7_Global_Softness_ev	0.317359568390987
PM7_Chemical_Potential_ev	-7.146
PM7_Electronigativity_ev	7.146
PM7_Back_Donation_Energy_ev	-0.78775
PM7_Electrophilicity_ev	8.103033322754682
OPENEYE_Name	[(1~{S})-2-[4-[[2-(methoxycarbonylamino)-3~{H}-benzimidazol-5-yl]sulfanyl]anilino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(cc2c1nc([nH]2)NC(=O)OC)Sc3ccc(cc3)NC(=O)C(C)[NH3+]
Canonical_SMILES	COC(=O)Nc1[nH]c2c(n1)ccc(c2)Sc1ccc(cc1)NC(=O)[C@@H]([NH3+])C
InChI	1/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/p+1/fC18H20N5O3S/h19-20,22-23H/q+1
InChI_3D	1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/p+1/t10-/m0/s1
AuxInfo	1/1/N:16,17,2,3,5,6,4,1,7,18,10,11,12,8,9,14,13,15,23,21,19,20,22,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s5d6;s4d7;;;;;;s14s16;s8d13;s9s13;s10s14;s13s15;s18;d14;d15;s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;/rC:.868,-.4979,0;-.6579,4.3918,0;-2.3929,4.3867,0;;-.655,3.3866,0;-2.39,3.3816,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-1.5268,4.8868,0;-1.521,2.8764,0;0,1.0058,0;3.2858,.5022,0;-.6652,6.3893,0;4.7857,1.3683,0;.3319,7.3922,0;6.2857,2.2344,0;-.6681,7.3893,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.5298,5.8868,0;4.2858,.5023,0;-1.6681,7.3864,0;.2023,5.8918,0;4.2857,2.2343,0;5.7857,1.3684,0;-1.5181,1.8764,0;.8677,-.9979,0;-.226,4.6437,0;-2.8263,4.6361,0;-.4327,-.2506,0;-.2205,3.1391,0;-2.823,3.1316,0;.868,2.0137,0;.3333,6.8922,0;.3304,7.8922,0;.8319,7.3936,0;6.7187,1.9845,0;5.8527,2.4844,0;6.5357,2.6675,0;-.6696,7.8893,0;2.8483,1.7923,0;-1.9635,6.1355,0;4.5358,.0693,0;-1.6696,7.8864,0;-1.6666,6.8864,0;-2.1681,7.3849,0;
Duplicates	DB05932_p0_t1;DB05932_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p0_t1.sdf