CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07106_s0_p0 (6469)

Formula C₇H₁₇N₃S

MW 175.29

InChIKey UFYJLJINUGVUHO-BAIWCYJPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.7549

PSA 78.41

MR 52.5481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.13771

PM7_Total_Energy_ev -1824.13358

PM7_Electronic_Energy_ev -10069.01489

PM7_Dipole_Debye 3.13424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 233.54

PM7_COSMO_Volue_cubic_ang 237.39

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.8035727770261962

OPENEYE_Name 2-[4-(dimethylamino)butyl]isothiourea

SMILES C(=N)(N)SCCCCN(C)C

Canonical_SMILES CN(CCCCSC(=N)N)C

InChI 1/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)/f/h8H,9H2

InChI_3D 1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(1,2)(8,9)/F:m/E:(1,2)/rA:28nCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;w1;s1;s2s3s6;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;1.5,6.0622,0;3,5.1962,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.933,6.3122,0;1.25,6.4952,0;1.067,5.8122,0;3,5.6962,0;3,4.6962,0;3.5,5.1962,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;

Duplicates DB07106_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07106_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07106_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07106_s0_p0.sdf

Formula	C₇H₁₇N₃S
MW	175.29
InChIKey	UFYJLJINUGVUHO-BAIWCYJPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.7549
PSA	78.41
MR	52.5481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.13771
PM7_Total_Energy_ev	-1824.13358
PM7_Electronic_Energy_ev	-10069.01489
PM7_Dipole_Debye	3.13424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	233.54
PM7_COSMO_Volue_cubic_ang	237.39
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.8035727770261962
OPENEYE_Name	2-[4-(dimethylamino)butyl]isothiourea
SMILES	C(=N)(N)SCCCCN(C)C
Canonical_SMILES	CN(CCCCSC(=N)N)C
InChI	1/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)/f/h8H,9H2
InChI_3D	1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(1,2)(8,9)/F:m/E:(1,2)/rA:28nCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;w1;s1;s2s3s6;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;1.5,6.0622,0;3,5.1962,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.933,6.3122,0;1.25,6.4952,0;1.067,5.8122,0;3,5.6962,0;3,4.6962,0;3.5,5.1962,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	DB07106_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07106_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07106_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07106_s0_p0.sdf