CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05932_p7_t0 (5598)

Formula C₁₈H₂₀N₅O₃S

MW 386.45

InChIKey GAOHLWCIAJNSEE-KQBLHZRANA-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 107.05565

PM7_Total_Energy_ev -4467.78287

PM7_Electronic_Energy_ev -33413.90477

PM7_Dipole_Debye 31.50275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.233

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 401.21

PM7_COSMO_Volue_cubic_ang 436.14

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 10.233

PM7_Energy_Gap_ev 6.256

PM7_Global_Hardness_ev 3.128

PM7_Global_Softness_ev 0.319693094629156

PM7_Chemical_Potential_ev -7.105

PM7_Electronigativity_ev 7.105

PM7_Back_Donation_Energy_ev -0.782

PM7_Electrophilicity_ev 8.069217551150896

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

SMILES c1cc(cc2c1[nH]c(n2)NC(=O)OC)Sc3ccc(cc3)NC(=O)C(C)[NH3+]

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)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/h19-21,23H/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:16,17,2,3,5,6,4,1,7,18,10,11,12,9,8,14,13,15,21,22,20,19,23,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s5d6;s4d7;;;;;;s14s16;s8d13;s9s13;s18;s10s14;s13s15;d14;d15;s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s21;s21;s22;s23;s21;/rC:.868,.5079,0;-4.125,-1.3814,0;-3.2596,.1224,0;;-3.2538,-1.8828,0;-2.3884,-.379,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-4.1235,-.3814,0;-2.381,-1.3841,0;0,-1.0058,0;3.2858,-.5036,0;-5.8556,-.3838,0;4.7859,-1.3695,0;-6.2235,.9817,0;4.786,-3.1016,0;-6.7223,.115,0;2.6938,-1.3184,0;2.6938,.311,0;-7.2211,-.7517,0;-4.9902,.1174,0;4.2858,-.5035,0;-5.8542,-1.3838,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-1.5143,-1.8829,0;.868,1.0079,0;-4.558,-1.6314,0;-3.261,.6224,0;-.4337,.2487,0;-3.2545,-2.3828,0;-1.9565,-.1271,0;.8677,-2.0037,0;-5.7901,.7323,0;-6.6569,1.2311,0;-5.9741,1.4151,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-7.1556,.3644,0;2.8483,.7865,0;-7.6544,-.5024,0;-6.7877,-1.0011,0;-4.9909,.6174,0;4.5358,-.0705,0;-7.4705,-1.1851,0;

Duplicates DB05932_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p7_t0.sdf

Formula	C₁₈H₂₀N₅O₃S
MW	386.45
InChIKey	GAOHLWCIAJNSEE-KQBLHZRANA-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	107.05565
PM7_Total_Energy_ev	-4467.78287
PM7_Electronic_Energy_ev	-33413.90477
PM7_Dipole_Debye	31.50275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.233
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	401.21
PM7_COSMO_Volue_cubic_ang	436.14
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	10.233
PM7_Energy_Gap_ev	6.256
PM7_Global_Hardness_ev	3.128
PM7_Global_Softness_ev	0.319693094629156
PM7_Chemical_Potential_ev	-7.105
PM7_Electronigativity_ev	7.105
PM7_Back_Donation_Energy_ev	-0.782
PM7_Electrophilicity_ev	8.069217551150896
OPENEYE_Name	[(1~{S})-2-[4-[[2-(methoxycarbonylamino)-1~{H}-benzimidazol-5-yl]sulfanyl]anilino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(cc2c1[nH]c(n2)NC(=O)OC)Sc3ccc(cc3)NC(=O)C(C)[NH3+]
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)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/h19-21,23H/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:16,17,2,3,5,6,4,1,7,18,10,11,12,9,8,14,13,15,21,22,20,19,23,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s5d6;s4d7;;;;;;s14s16;s8d13;s9s13;s18;s10s14;s13s15;d14;d15;s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s21;s21;s22;s23;s21;/rC:.868,.5079,0;-4.125,-1.3814,0;-3.2596,.1224,0;;-3.2538,-1.8828,0;-2.3884,-.379,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-4.1235,-.3814,0;-2.381,-1.3841,0;0,-1.0058,0;3.2858,-.5036,0;-5.8556,-.3838,0;4.7859,-1.3695,0;-6.2235,.9817,0;4.786,-3.1016,0;-6.7223,.115,0;2.6938,-1.3184,0;2.6938,.311,0;-7.2211,-.7517,0;-4.9902,.1174,0;4.2858,-.5035,0;-5.8542,-1.3838,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-1.5143,-1.8829,0;.868,1.0079,0;-4.558,-1.6314,0;-3.261,.6224,0;-.4337,.2487,0;-3.2545,-2.3828,0;-1.9565,-.1271,0;.8677,-2.0037,0;-5.7901,.7323,0;-6.6569,1.2311,0;-5.9741,1.4151,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;-7.1556,.3644,0;2.8483,.7865,0;-7.6544,-.5024,0;-6.7877,-1.0011,0;-4.9909,.6174,0;4.5358,-.0705,0;-7.4705,-1.1851,0;
Duplicates	DB05932_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05932_p7_t0.sdf