CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17060_p7_t0 (13316)

Formula C₁₈H₁₈N₆S₂

MW 382.5

InChIKey DVEXZJFMOKTQEZ-WXPRHJCGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.85196

PSA 205.5

MR 108.729

ABS 0.55

Solubility insoluble

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol 522.5207

PM7_Total_Energy_ev -3905.69031

PM7_Electronic_Energy_ev -31593.74802

PM7_Dipole_Debye 4.45541

PM7_Point_Group C2

PM7_HOMO_Energy_ev -15.018

PM7_LUMO_Energy_ev -8.822

PM7_COSMO_Area_square_ang 375.97

PM7_COSMO_Volue_cubic_ang 440.36

PM7_Electron_Affinity_ev 8.822

PM7_Ionization_Energy_ev 15.018

PM7_Energy_Gap_ev 6.196

PM7_Global_Hardness_ev 3.098

PM7_Global_Softness_ev 0.32278889606197547

PM7_Chemical_Potential_ev -11.92

PM7_Electronigativity_ev 11.92

PM7_Back_Donation_Energy_ev -0.7745

PM7_Electrophilicity_ev 22.931956100710135

OPENEYE_Name [(1~{Z},3~{Z})-1,4-bis[(2-aminophenyl)sulfanyl]-4-azaniumyl-2,3-dicyano-buta-1,3-dienyl]ammonium

SMILES C(#N)C(=C([NH3+])Sc1ccccc1N)C(=C([NH3+])Sc2ccccc2N)C#N

Canonical_SMILES N#C/C(=C(Sc1ccccc1N)/[NH3+])/C(=C(/Sc1ccccc1N)[NH3+])/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/p+2/fC18H18N6S2/h23-24H/q+2

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/p+2/b17-11+,18-12+

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNN+N+SSHHHHHHHHHHHHHHHHHH/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;s23;s24;/rC:-1.7321,5.0104,0;.866,4.5104,0;;.866,10.2708,0;-.8675,.4975,0;-.0015,9.7733,0;.8675,.4975,0;1.7335,9.7733,0;-.8675,1.5027,0;-.0015,8.7681,0;.8675,1.5027,0;1.7335,8.7681,0;0,2.0104,0;.866,8.2604,0;-.866,4.5104,0;0,5.0104,0;-.866,3.5104,0;0,6.0104,0;-2.5981,5.5104,0;1.732,4.0104,0;1.735,2.0001,0;2.601,8.2707,0;-1.7321,3.0104,0;-.866,6.5104,0;0,3.0104,0;.866,6.5104,0;0,-.5,0;.866,10.7708,0;-1.3001,.2469,0;-.4341,10.0239,0;1.3001,.2469,0;2.1662,10.0239,0;-1.3012,1.7514,0;-.4352,8.5194,0;1.7365,2.5001,0;2.1673,1.7489,0;2.6025,7.7707,0;3.0333,8.5219,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-.616,6.9434,0;-1.116,6.0774,0;-2.1651,2.7604,0;-1.299,6.7604,0;

Duplicates DB17060_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p7_t0.sdf

Formula	C₁₈H₁₈N₆S₂
MW	382.5
InChIKey	DVEXZJFMOKTQEZ-WXPRHJCGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.85196
PSA	205.5
MR	108.729
ABS	0.55
Solubility	insoluble
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	522.5207
PM7_Total_Energy_ev	-3905.69031
PM7_Electronic_Energy_ev	-31593.74802
PM7_Dipole_Debye	4.45541
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-15.018
PM7_LUMO_Energy_ev	-8.822
PM7_COSMO_Area_square_ang	375.97
PM7_COSMO_Volue_cubic_ang	440.36
PM7_Electron_Affinity_ev	8.822
PM7_Ionization_Energy_ev	15.018
PM7_Energy_Gap_ev	6.196
PM7_Global_Hardness_ev	3.098
PM7_Global_Softness_ev	0.32278889606197547
PM7_Chemical_Potential_ev	-11.92
PM7_Electronigativity_ev	11.92
PM7_Back_Donation_Energy_ev	-0.7745
PM7_Electrophilicity_ev	22.931956100710135
OPENEYE_Name	[(1~{Z},3~{Z})-1,4-bis[(2-aminophenyl)sulfanyl]-4-azaniumyl-2,3-dicyano-buta-1,3-dienyl]ammonium
SMILES	C(#N)C(=C([NH3+])Sc1ccccc1N)C(=C([NH3+])Sc2ccccc2N)C#N
Canonical_SMILES	N#C/C(=C(Sc1ccccc1N)/[NH3+])/C(=C(/Sc1ccccc1N)[NH3+])/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/p+2/fC18H18N6S2/h23-24H/q+2
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/p+2/b17-11+,18-12+
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNN+N+SSHHHHHHHHHHHHHHHHHH/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;s23;s24;/rC:-1.7321,5.0104,0;.866,4.5104,0;;.866,10.2708,0;-.8675,.4975,0;-.0015,9.7733,0;.8675,.4975,0;1.7335,9.7733,0;-.8675,1.5027,0;-.0015,8.7681,0;.8675,1.5027,0;1.7335,8.7681,0;0,2.0104,0;.866,8.2604,0;-.866,4.5104,0;0,5.0104,0;-.866,3.5104,0;0,6.0104,0;-2.5981,5.5104,0;1.732,4.0104,0;1.735,2.0001,0;2.601,8.2707,0;-1.7321,3.0104,0;-.866,6.5104,0;0,3.0104,0;.866,6.5104,0;0,-.5,0;.866,10.7708,0;-1.3001,.2469,0;-.4341,10.0239,0;1.3001,.2469,0;2.1662,10.0239,0;-1.3012,1.7514,0;-.4352,8.5194,0;1.7365,2.5001,0;2.1673,1.7489,0;2.6025,7.7707,0;3.0333,8.5219,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-.616,6.9434,0;-1.116,6.0774,0;-2.1651,2.7604,0;-1.299,6.7604,0;
Duplicates	DB17060_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17060_p7_t0.sdf