CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08473 (8080)

Formula C₁₂H₁₂Cl₂N₂O₄

MW 319.14

InChIKey XHSQDZXAVJRBMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.9546

PSA 87.74

MR 72.6994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.00074

PM7_Total_Energy_ev -3722.16856

PM7_Electronic_Energy_ev -24839.15319

PM7_Dipole_Debye 8.82911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 289.26

PM7_COSMO_Volue_cubic_ang 328.31

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.0136482493244037

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c2c(cc(c1Cl)Cl)n(cn2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl

InChI 1/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2

InChI_3D 1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1

AuxInfo 1/0/N:1,2,12,3,6,7,4,5,10,8,9,11,19,20,13,14,18,16,17,15/rA:32cCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;s10;d3s4;s3s5s11;s10s11;s8;s9;s12;s6;s7;s1;s2;s3;s8;s9;s10;s11;s12;s12;s16;s17;s18;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0028,2.2678,0;5.7611,1.3086,0;2.6938,-.3126,0;2.6938,1.3168,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.432,.5671,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;4.5452,3.6761,0;3.0565,3.761,0;4.9913,2.9003,0;2.5138,2.3721,0;6.1318,1.6441,0;5.3903,.9732,0;3.8818,5.5089,0;1.1092,3.698,0;6.9208,.6723,0;

Duplicates DB08473

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08473.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08473.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08473.sdf

Formula	C₁₂H₁₂Cl₂N₂O₄
MW	319.14
InChIKey	XHSQDZXAVJRBMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.9546
PSA	87.74
MR	72.6994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.00074
PM7_Total_Energy_ev	-3722.16856
PM7_Electronic_Energy_ev	-24839.15319
PM7_Dipole_Debye	8.82911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	289.26
PM7_COSMO_Volue_cubic_ang	328.31
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.0136482493244037
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c2c(cc(c1Cl)Cl)n(cn2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl
InChI	1/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2
InChI_3D	1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
AuxInfo	1/0/N:1,2,12,3,6,7,4,5,10,8,9,11,19,20,13,14,18,16,17,15/rA:32cCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;s10;d3s4;s3s5s11;s10s11;s8;s9;s12;s6;s7;s1;s2;s3;s8;s9;s10;s11;s12;s12;s16;s17;s18;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0028,2.2678,0;5.7611,1.3086,0;2.6938,-.3126,0;2.6938,1.3168,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.432,.5671,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;4.5452,3.6761,0;3.0565,3.761,0;4.9913,2.9003,0;2.5138,2.3721,0;6.1318,1.6441,0;5.3903,.9732,0;3.8818,5.5089,0;1.1092,3.698,0;6.9208,.6723,0;
Duplicates	DB08473
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08473.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08473.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08473.sdf