CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05824_p7 (5578)

Formula C₁₆H₁₉ClN₃S₂

MW 352.92

InChIKey JHVHEDNLONERHY-ZEJIOFABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.7809

PSA 103.71

MR 101.501

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.30851

PM7_Total_Energy_ev -3394.33459

PM7_Electronic_Energy_ev -25966.00641

PM7_Dipole_Debye 6.90122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.01

PM7_LUMO_Energy_ev -4.269

PM7_COSMO_Area_square_ang 356.92

PM7_COSMO_Volue_cubic_ang 415.31

PM7_Electron_Affinity_ev 4.269

PM7_Ionization_Energy_ev 11.01

PM7_Energy_Gap_ev 6.741

PM7_Global_Hardness_ev 3.3705

PM7_Global_Softness_ev 0.2966918854769322

PM7_Chemical_Potential_ev -7.6395

PM7_Electronigativity_ev 7.6395

PM7_Back_Donation_Energy_ev -0.842625

PM7_Electrophilicity_ev 8.657760013351135

OPENEYE_Name (~{E})-[amino-(~{N}-methyl-3-methylsulfanyl-anilino)methylene]-(2-chloro-5-methylsulfanyl-phenyl)ammonium

SMILES c1cc(cc(c1)SC)N(C(=[NH+]c2cc(ccc2Cl)SC)N)C

Canonical_SMILES CSc1ccc(c(c1)/[NH]=C(/N(c1cccc(c1)SC)C)N)Cl

InChI 1/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)/p+1/fC16H19ClN3S2/h19H,18H2/q+1

InChI_3D 1S/C16H19ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10,19H,18H2,1-3H3/b19-16+

AuxInfo 1/1/N:14,16,15,1,2,3,4,5,7,6,9,11,10,12,8,13,22,18,17,19,21,20/F:m/rA:41nCCCCCCCCCCCCCCCCN+NNSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;;;;;s8w13;s13;s9s13s14;s10s15;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.7152,1.8743,0;6.7167,.8691,0;4.9802,1.8717,0;.8675,1.5027,0;4.9817,.8665,0;.8675,.4975,0;5.8469,2.3705,0;0,2.0104,0;5.8499,.3601,0;2.5995,.495,0;1.7313,-1.0038,0;6.7107,3.8718,0;-.866,3.5104,0;3.4648,-.0063,0;2.601,1.495,0;1.7328,-.0038,0;5.8454,3.3705,0;0,3.0104,0;5.8514,-.6399,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.1474,2.1256,0;7.1508,.6211,0;4.5471,2.1217,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;6.9613,3.4392,0;6.46,4.3045,0;7.1433,4.1225,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.0344,1.7444,0;2.1684,1.7456,0;3.4641,-.5063,0;

Duplicates DB05824_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p7.sdf

Formula	C₁₆H₁₉ClN₃S₂
MW	352.92
InChIKey	JHVHEDNLONERHY-ZEJIOFABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.7809
PSA	103.71
MR	101.501
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.30851
PM7_Total_Energy_ev	-3394.33459
PM7_Electronic_Energy_ev	-25966.00641
PM7_Dipole_Debye	6.90122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.01
PM7_LUMO_Energy_ev	-4.269
PM7_COSMO_Area_square_ang	356.92
PM7_COSMO_Volue_cubic_ang	415.31
PM7_Electron_Affinity_ev	4.269
PM7_Ionization_Energy_ev	11.01
PM7_Energy_Gap_ev	6.741
PM7_Global_Hardness_ev	3.3705
PM7_Global_Softness_ev	0.2966918854769322
PM7_Chemical_Potential_ev	-7.6395
PM7_Electronigativity_ev	7.6395
PM7_Back_Donation_Energy_ev	-0.842625
PM7_Electrophilicity_ev	8.657760013351135
OPENEYE_Name	(~{E})-[amino-(~{N}-methyl-3-methylsulfanyl-anilino)methylene]-(2-chloro-5-methylsulfanyl-phenyl)ammonium
SMILES	c1cc(cc(c1)SC)N(C(=[NH+]c2cc(ccc2Cl)SC)N)C
Canonical_SMILES	CSc1ccc(c(c1)/[NH]=C(/N(c1cccc(c1)SC)C)N)Cl
InChI	1/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)/p+1/fC16H19ClN3S2/h19H,18H2/q+1
InChI_3D	1S/C16H19ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10,19H,18H2,1-3H3/b19-16+
AuxInfo	1/1/N:14,16,15,1,2,3,4,5,7,6,9,11,10,12,8,13,22,18,17,19,21,20/F:m/rA:41nCCCCCCCCCCCCCCCCN+NNSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;;;;;s8w13;s13;s9s13s14;s10s15;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.7152,1.8743,0;6.7167,.8691,0;4.9802,1.8717,0;.8675,1.5027,0;4.9817,.8665,0;.8675,.4975,0;5.8469,2.3705,0;0,2.0104,0;5.8499,.3601,0;2.5995,.495,0;1.7313,-1.0038,0;6.7107,3.8718,0;-.866,3.5104,0;3.4648,-.0063,0;2.601,1.495,0;1.7328,-.0038,0;5.8454,3.3705,0;0,3.0104,0;5.8514,-.6399,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.1474,2.1256,0;7.1508,.6211,0;4.5471,2.1217,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;6.9613,3.4392,0;6.46,4.3045,0;7.1433,4.1225,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.0344,1.7444,0;2.1684,1.7456,0;3.4641,-.5063,0;
Duplicates	DB05824_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p7.sdf