CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12245 (9998)

Formula C₁₄H₉Cl₃N₂OS

MW 359.66

InChIKey NQPDXQQQCQDHHW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 6.0373

PSA 63.21

MR 89.3607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.01365

PM7_Total_Energy_ev -3484.96361

PM7_Electronic_Energy_ev -23138.30073

PM7_Dipole_Debye 5.93155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 328.37

PM7_COSMO_Volue_cubic_ang 363.08

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 3.113128112629294

OPENEYE_Name 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1~{H}-benzimidazole

SMILES c1cc(c(c(c1)Cl)Cl)Oc2cc3c(cc2Cl)[nH]c(n3)SC

Canonical_SMILES CSc1[nH]c2c(n1)cc(c(c2)Cl)Oc1cccc(c1Cl)Cl

InChI 1/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)

AuxInfo 1/1/N:14,1,3,2,5,4,10,11,7,6,8,9,12,13,19,20,21,16,15,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOSClClClHHHHHHHHH/rB:d1;s1;;;d4;d5s6;s2;s4;d3;s5d9;d8s10;;;s6d13;s7s13;s8s9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s16;/rC:.0113,-3.75,0;.0098,-2.75,0;-.8511,-4.2563,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-.8629,-2.2512,0;;-1.7238,-3.7575,0;0,1.0058,0;-1.7341,-2.7524,0;3.2858,.5022,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8653,-.5012,0;4.2858,.5023,0;-2.5862,-4.2638,0;-.8675,1.5033,0;-2.6023,-2.2562,0;.4454,-3.9982,0;.4421,-2.4988,0;-.8482,-4.7563,0;.8677,-.9979,0;.868,2.0137,0;4.3527,1.6183,0;5.2188,1.1183,0;5.0357,1.8013,0;2.8483,1.7923,0;

Duplicates DB12245

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12245.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12245.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12245.sdf

Formula	C₁₄H₉Cl₃N₂OS
MW	359.66
InChIKey	NQPDXQQQCQDHHW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	6.0373
PSA	63.21
MR	89.3607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.01365
PM7_Total_Energy_ev	-3484.96361
PM7_Electronic_Energy_ev	-23138.30073
PM7_Dipole_Debye	5.93155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	328.37
PM7_COSMO_Volue_cubic_ang	363.08
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	3.113128112629294
OPENEYE_Name	6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1~{H}-benzimidazole
SMILES	c1cc(c(c(c1)Cl)Cl)Oc2cc3c(cc2Cl)[nH]c(n3)SC
Canonical_SMILES	CSc1[nH]c2c(n1)cc(c(c2)Cl)Oc1cccc(c1Cl)Cl
InChI	1/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
AuxInfo	1/1/N:14,1,3,2,5,4,10,11,7,6,8,9,12,13,19,20,21,16,15,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOSClClClHHHHHHHHH/rB:d1;s1;;;d4;d5s6;s2;s4;d3;s5d9;d8s10;;;s6d13;s7s13;s8s9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s16;/rC:.0113,-3.75,0;.0098,-2.75,0;-.8511,-4.2563,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-.8629,-2.2512,0;;-1.7238,-3.7575,0;0,1.0058,0;-1.7341,-2.7524,0;3.2858,.5022,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8653,-.5012,0;4.2858,.5023,0;-2.5862,-4.2638,0;-.8675,1.5033,0;-2.6023,-2.2562,0;.4454,-3.9982,0;.4421,-2.4988,0;-.8482,-4.7563,0;.8677,-.9979,0;.868,2.0137,0;4.3527,1.6183,0;5.2188,1.1183,0;5.0357,1.8013,0;2.8483,1.7923,0;
Duplicates	DB12245
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12245.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12245.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12245.sdf