CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08933 (8551)

Formula C₁₄H₉Cl₂N₃S₂

MW 354.27

InChIKey YTAOBBFIOAEMLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.06088

PSA 92.21

MR 90.359

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.07569

PM7_Total_Energy_ev -3284.95312

PM7_Electronic_Energy_ev -21587.5899

PM7_Dipole_Debye 6.36721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -1.675

PM7_COSMO_Area_square_ang 328.15

PM7_COSMO_Volue_cubic_ang 369.37

PM7_Electron_Affinity_ev 1.675

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 3.8916440302575985

OPENEYE_Name (2~{E})-2-[(4~{R})-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile

SMILES C(#N)C(=C1SCC(S1)c2ccc(cc2Cl)Cl)n3ccnc3

Canonical_SMILES N#C/C(=C1/SC[C@H](S1)c1ccc(cc1Cl)Cl)/n1cncc1

InChI 1/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2

InChI_3D 1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1

AuxInfo 1/0/N:3,2,5,6,4,1,13,7,9,8,10,12,14,11,20,21,15,16,17,18,19/rA:30cCCCCCCCCCCCCCCNNNSSClClHHHHHHHHH/rB:;d2;;;d5;;s2;s3d4;s4d8;;s1w11;;s8s13;t1;s5d7;s6s7s12;s11s13;s11s14;s9;s10;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:1.3644,3.0439,0;-1.8278,5.9363,0;-1.5229,6.8887,0;.1311,6.3643,0;;-.3065,.9519,0;1.3131,.9519,0;-1.1498,5.1941,0;-.5468,7.1065,0;-.1669,5.4044,0;-.3676,3.0413,0;.4992,2.5426,0;-1.9546,3.3756,0;-1.4548,4.2418,0;2.2297,3.5452,0;1.0014,0,0;.5007,1.5426,0;-1.2824,2.6334,0;-.4751,4.04,0;-.2461,8.0602,0;.5076,4.6661,0;-2.3163,5.8295,0;-1.8601,7.2578,0;.6191,6.4733,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.2884,3.0034,0;-2.3594,3.6691,0;-1.912,4.4441,0;

Duplicates DB08933

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08933.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08933.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08933.sdf

Formula	C₁₄H₉Cl₂N₃S₂
MW	354.27
InChIKey	YTAOBBFIOAEMLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.06088
PSA	92.21
MR	90.359
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.07569
PM7_Total_Energy_ev	-3284.95312
PM7_Electronic_Energy_ev	-21587.5899
PM7_Dipole_Debye	6.36721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-1.675
PM7_COSMO_Area_square_ang	328.15
PM7_COSMO_Volue_cubic_ang	369.37
PM7_Electron_Affinity_ev	1.675
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	3.8916440302575985
OPENEYE_Name	(2~{E})-2-[(4~{R})-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile
SMILES	C(#N)C(=C1SCC(S1)c2ccc(cc2Cl)Cl)n3ccnc3
Canonical_SMILES	N#C/C(=C1/SC[C@H](S1)c1ccc(cc1Cl)Cl)/n1cncc1
InChI	1/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2
InChI_3D	1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
AuxInfo	1/0/N:3,2,5,6,4,1,13,7,9,8,10,12,14,11,20,21,15,16,17,18,19/rA:30cCCCCCCCCCCCCCCNNNSSClClHHHHHHHHH/rB:;d2;;;d5;;s2;s3d4;s4d8;;s1w11;;s8s13;t1;s5d7;s6s7s12;s11s13;s11s14;s9;s10;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:1.3644,3.0439,0;-1.8278,5.9363,0;-1.5229,6.8887,0;.1311,6.3643,0;;-.3065,.9519,0;1.3131,.9519,0;-1.1498,5.1941,0;-.5468,7.1065,0;-.1669,5.4044,0;-.3676,3.0413,0;.4992,2.5426,0;-1.9546,3.3756,0;-1.4548,4.2418,0;2.2297,3.5452,0;1.0014,0,0;.5007,1.5426,0;-1.2824,2.6334,0;-.4751,4.04,0;-.2461,8.0602,0;.5076,4.6661,0;-2.3163,5.8295,0;-1.8601,7.2578,0;.6191,6.4733,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.2884,3.0034,0;-2.3594,3.6691,0;-1.912,4.4441,0;
Duplicates	DB08933
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08933.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08933.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08933.sdf