CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02616_p7 (2896)

Formula C₁₆H₁₆N₇S₂

MW 370.47

InChIKey CKJGKHXCUDWFDC-IJFIDTOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 4.9527

PSA 185.97

MR 104.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 294.09158

PM7_Total_Energy_ev -3829.78798

PM7_Electronic_Energy_ev -28947.5673

PM7_Dipole_Debye 17.64829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.164

PM7_LUMO_Energy_ev -4.676

PM7_COSMO_Area_square_ang 371.22

PM7_COSMO_Volue_cubic_ang 407.2

PM7_Electron_Affinity_ev 4.676

PM7_Ionization_Energy_ev 10.164

PM7_Energy_Gap_ev 5.488

PM7_Global_Hardness_ev 2.744

PM7_Global_Softness_ev 0.36443148688046645

PM7_Chemical_Potential_ev -7.42

PM7_Electronigativity_ev 7.42

PM7_Back_Donation_Energy_ev -0.686

PM7_Electrophilicity_ev 10.032142857142857

OPENEYE_Name [4-[5-[(1~{H}-benzimidazol-2-ylamino)methyl]-2-thienyl]thiazol-2-yl]-(diaminomethylene)ammonium

SMILES c1ccc2c(c1)nc([nH]2)NCc3ccc(s3)c4csc(n4)[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1scc(n1)c1ccc(s1)CNc1nc2c([nH]1)cccc2)N

InChI 1/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)/p+1/fC16H16N7S2/h19-20,23H,17-18H2/q+1

InChI_3D 1S/C16H16N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8,23H,7,17-18H2,(H2,19,20,21)

AuxInfo 1/1/N:1,2,3,4,6,5,16,7,12,8,9,10,11,15,14,13,21,22,23,17,20,18,19,24,25/E:(1,2)(3,4)(10,11)(17,18)(20,21)/F:2,1,4,3,6,5,16,7,12,9,8,10,11,15,14,13,21,22,23,20,17,18,19,24,25/E:(17,18)/rA:41nCCCCCCCCCCCCCCCCNNN+NNNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d7;d5s10;d6;;;;s12;s8d14;s10d13;s13d15;s9s14;s15;s15;s14s16;s7s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s20;s21;s21;s22;s22;s23;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.6225,3.821,0;4.8792,3.1497,0;7.608,4.7067,0;1.736,-.0013,0;1.736,1.0058,0;7.4006,3.7284,0;6.4879,3.32,0;5.2857,2.2344,0;9.0132,3.9014,0;3.2858,.5022,0;10.6595,4.4397,0;4.7857,1.3683,0;2.6938,-.3126,0;8.2695,3.2305,0;9.9918,3.6953,0;2.6938,1.3168,0;10.3487,5.3902,0;11.638,4.2336,0;4.2858,.5023,0;8.6021,4.8179,0;6.2847,2.3404,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.5701,4.3182,0;4.3901,3.2536,0;7.2721,5.0771,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;9.8594,5.4932,0;10.6826,5.7624,0;11.9719,4.6058,0;11.7934,3.7584,0;4.5358,.0693,0;10.1472,3.2201,0;

Duplicates DB02616_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02616_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02616_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02616_p7.sdf

Formula	C₁₆H₁₆N₇S₂
MW	370.47
InChIKey	CKJGKHXCUDWFDC-IJFIDTOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	4.9527
PSA	185.97
MR	104.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	294.09158
PM7_Total_Energy_ev	-3829.78798
PM7_Electronic_Energy_ev	-28947.5673
PM7_Dipole_Debye	17.64829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.164
PM7_LUMO_Energy_ev	-4.676
PM7_COSMO_Area_square_ang	371.22
PM7_COSMO_Volue_cubic_ang	407.2
PM7_Electron_Affinity_ev	4.676
PM7_Ionization_Energy_ev	10.164
PM7_Energy_Gap_ev	5.488
PM7_Global_Hardness_ev	2.744
PM7_Global_Softness_ev	0.36443148688046645
PM7_Chemical_Potential_ev	-7.42
PM7_Electronigativity_ev	7.42
PM7_Back_Donation_Energy_ev	-0.686
PM7_Electrophilicity_ev	10.032142857142857
OPENEYE_Name	[4-[5-[(1~{H}-benzimidazol-2-ylamino)methyl]-2-thienyl]thiazol-2-yl]-(diaminomethylene)ammonium
SMILES	c1ccc2c(c1)nc([nH]2)NCc3ccc(s3)c4csc(n4)[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1scc(n1)c1ccc(s1)CNc1nc2c([nH]1)cccc2)N
InChI	1/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)/p+1/fC16H16N7S2/h19-20,23H,17-18H2/q+1
InChI_3D	1S/C16H16N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8,23H,7,17-18H2,(H2,19,20,21)
AuxInfo	1/1/N:1,2,3,4,6,5,16,7,12,8,9,10,11,15,14,13,21,22,23,17,20,18,19,24,25/E:(1,2)(3,4)(10,11)(17,18)(20,21)/F:2,1,4,3,6,5,16,7,12,9,8,10,11,15,14,13,21,22,23,20,17,18,19,24,25/E:(17,18)/rA:41nCCCCCCCCCCCCCCCCNNN+NNNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d7;d5s10;d6;;;;s12;s8d14;s10d13;s13d15;s9s14;s15;s15;s14s16;s7s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s20;s21;s21;s22;s22;s23;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.6225,3.821,0;4.8792,3.1497,0;7.608,4.7067,0;1.736,-.0013,0;1.736,1.0058,0;7.4006,3.7284,0;6.4879,3.32,0;5.2857,2.2344,0;9.0132,3.9014,0;3.2858,.5022,0;10.6595,4.4397,0;4.7857,1.3683,0;2.6938,-.3126,0;8.2695,3.2305,0;9.9918,3.6953,0;2.6938,1.3168,0;10.3487,5.3902,0;11.638,4.2336,0;4.2858,.5023,0;8.6021,4.8179,0;6.2847,2.3404,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.5701,4.3182,0;4.3901,3.2536,0;7.2721,5.0771,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;9.8594,5.4932,0;10.6826,5.7624,0;11.9719,4.6058,0;11.7934,3.7584,0;4.5358,.0693,0;10.1472,3.2201,0;
Duplicates	DB02616_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02616_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02616_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02616_p7.sdf