CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08624_s0_p0 (8240)

Formula C₁₃H₁₇N₅OS

MW 291.37

InChIKey MAJHCCQPIDXPAN-VXJVKLSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.9608

PSA 146.12

MR 80.8497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.03234

PM7_Total_Energy_ev -3227.95633

PM7_Electronic_Energy_ev -22323.05757

PM7_Dipole_Debye 2.33239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.747

PM7_COSMO_Area_square_ang 314.87

PM7_COSMO_Volue_cubic_ang 345.89

PM7_Electron_Affinity_ev 1.747

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 3.957931716208637

OPENEYE_Name 1-[(4~{S})-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxo-pentyl]guanidine

SMILES c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)N

InChI 1/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/f/h15,17H,16H2

InChI_3D 1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1

AuxInfo 1/1/N:1,2,10,11,3,4,12,13,5,6,8,7,9,17,15,16,18,14,19,20/E:(15,16)/F:m/rA:37cCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s8s11;s5d7;w9;s9;s13;s9s12;d8;s6s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.786,-3.8276,0;5.7859,-2.0956,0;5.2859,-1.2296,0;6.286,-2.9616,0;4.7858,-.3636,0;2.6938,-.3125,0;8.286,-2.9615,0;8.2861,-4.6936,0;5.6518,.1364,0;6.786,-3.8276,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2189,-1.8456,0;5.353,-2.3457,0;4.8529,-1.4797,0;5.7189,-.9796,0;6.719,-2.7116,0;5.853,-3.2117,0;4.3529,-.6137,0;8.036,-2.5285,0;8.7861,-4.6935,0;8.0361,-5.1266,0;5.6518,.6364,0;6.0849,-.1136,0;6.5361,-4.2607,0;

Duplicates DB08624_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p0.sdf

Formula	C₁₃H₁₇N₅OS
MW	291.37
InChIKey	MAJHCCQPIDXPAN-VXJVKLSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.9608
PSA	146.12
MR	80.8497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.03234
PM7_Total_Energy_ev	-3227.95633
PM7_Electronic_Energy_ev	-22323.05757
PM7_Dipole_Debye	2.33239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.747
PM7_COSMO_Area_square_ang	314.87
PM7_COSMO_Volue_cubic_ang	345.89
PM7_Electron_Affinity_ev	1.747
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	3.957931716208637
OPENEYE_Name	1-[(4~{S})-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxo-pentyl]guanidine
SMILES	c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)N
InChI	1/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/f/h15,17H,16H2
InChI_3D	1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
AuxInfo	1/1/N:1,2,10,11,3,4,12,13,5,6,8,7,9,17,15,16,18,14,19,20/E:(15,16)/F:m/rA:37cCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s8s11;s5d7;w9;s9;s13;s9s12;d8;s6s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.786,-3.8276,0;5.7859,-2.0956,0;5.2859,-1.2296,0;6.286,-2.9616,0;4.7858,-.3636,0;2.6938,-.3125,0;8.286,-2.9615,0;8.2861,-4.6936,0;5.6518,.1364,0;6.786,-3.8276,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2189,-1.8456,0;5.353,-2.3457,0;4.8529,-1.4797,0;5.7189,-.9796,0;6.719,-2.7116,0;5.853,-3.2117,0;4.3529,-.6137,0;8.036,-2.5285,0;8.7861,-4.6935,0;8.0361,-5.1266,0;5.6518,.6364,0;6.0849,-.1136,0;6.5361,-4.2607,0;
Duplicates	DB08624_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p0.sdf