CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17060_p0_t0 (13315)

Formula C₁₈H₁₆N₆S₂

MW 380.48

InChIKey DVEXZJFMOKTQEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 5.68616

PSA 202.26

MR 106.214

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.89048

PM7_Total_Energy_ev -3896.3506

PM7_Electronic_Energy_ev -31322.46697

PM7_Dipole_Debye 14.17438

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 365.75

PM7_COSMO_Volue_cubic_ang 448.76

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 2.9845451761102604

OPENEYE_Name (2~{Z},3~{Z})-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylene]butanedinitrile

SMILES C(#N)C(=C(N)Sc1ccccc1N)C(=C(N)Sc2ccccc2N)C#N

Canonical_SMILES N#C/C(=C(Sc1ccccc1N)/N)/C(=C(/Sc1ccccc1N)N)/C#N

InChI 1/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2

InChI_3D 1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,1,2,15,16,11,12,13,14,17,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;s1;s2s15;w15;w16;t1;t2;s11;s12;s17;s18;s13s17;s14s18;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,5.0104,0;-2.5981,4.5104,0;;-2.5981,10.2708,0;-.8675,.4975,0;-1.7306,9.7733,0;.8675,.4975,0;-3.4656,9.7733,0;-.8675,1.5027,0;-1.7306,8.7681,0;.8675,1.5027,0;-3.4656,8.7681,0;0,2.0104,0;-2.5981,8.2604,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,5.5104,0;-3.4641,4.0104,0;1.735,2.0001,0;-4.3331,8.2707,0;-1.7321,3.0104,0;-.866,6.5104,0;0,3.0104,0;-2.5981,6.5104,0;0,-.5,0;-2.5981,10.7708,0;-1.3001,.2469,0;-1.2979,10.0239,0;1.3001,.2469,0;-3.8982,10.0239,0;-1.3012,1.7514,0;-1.2968,8.5194,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.3346,7.7707,0;-4.7653,8.5219,0;-1.7321,2.5104,0;-2.1651,3.2604,0;-.433,6.2604,0;-.866,7.0104,0;

Duplicates DB17060_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p0_t0.sdf

Formula	C₁₈H₁₆N₆S₂
MW	380.48
InChIKey	DVEXZJFMOKTQEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	5.68616
PSA	202.26
MR	106.214
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.89048
PM7_Total_Energy_ev	-3896.3506
PM7_Electronic_Energy_ev	-31322.46697
PM7_Dipole_Debye	14.17438
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	365.75
PM7_COSMO_Volue_cubic_ang	448.76
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	2.9845451761102604
OPENEYE_Name	(2~{Z},3~{Z})-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylene]butanedinitrile
SMILES	C(#N)C(=C(N)Sc1ccccc1N)C(=C(N)Sc2ccccc2N)C#N
Canonical_SMILES	N#C/C(=C(Sc1ccccc1N)/N)/C(=C(/Sc1ccccc1N)N)/C#N
InChI	1/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2
InChI_3D	1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,1,2,15,16,11,12,13,14,17,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;s1;s2s15;w15;w16;t1;t2;s11;s12;s17;s18;s13s17;s14s18;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,5.0104,0;-2.5981,4.5104,0;;-2.5981,10.2708,0;-.8675,.4975,0;-1.7306,9.7733,0;.8675,.4975,0;-3.4656,9.7733,0;-.8675,1.5027,0;-1.7306,8.7681,0;.8675,1.5027,0;-3.4656,8.7681,0;0,2.0104,0;-2.5981,8.2604,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,5.5104,0;-3.4641,4.0104,0;1.735,2.0001,0;-4.3331,8.2707,0;-1.7321,3.0104,0;-.866,6.5104,0;0,3.0104,0;-2.5981,6.5104,0;0,-.5,0;-2.5981,10.7708,0;-1.3001,.2469,0;-1.2979,10.0239,0;1.3001,.2469,0;-3.8982,10.0239,0;-1.3012,1.7514,0;-1.2968,8.5194,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.3346,7.7707,0;-4.7653,8.5219,0;-1.7321,2.5104,0;-2.1651,3.2604,0;-.433,6.2604,0;-.866,7.0104,0;
Duplicates	DB17060_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p0_t0.sdf