CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06234 (5742)

Formula C₁₅H₁₉Cl₂N₃O₄

MW 376.24

InChIKey KJFBVJALEQWJBS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 1.8479

PSA 99.77

MR 91.6191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.42207

PM7_Total_Energy_ev -4371.68653

PM7_Electronic_Energy_ev -34268.73679

PM7_Dipole_Debye 9.97343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 344.19

PM7_COSMO_Volue_cubic_ang 407.31

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.3525943820224717

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S})-2-[5,6-dichloro-2-(isopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c2c(cc(c1Cl)Cl)n(c(n2)NC(C)C)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(NC(C)C)nc2c1cc(Cl)c(c2)Cl

InChI 1/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1

AuxInfo 1/1/N:12,13,1,2,14,15,5,6,3,4,10,8,9,11,7,23,24,18,16,17,22,20,21,19/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s8;s8;s9;;;s10;s12s13;s3d7;s4s7s11;s7s15;s10s11;s8;s9;s14;s5;s6;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s20;s21;s22;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0028,2.2678,0;6.4018,.1364,0;4.6699,-.8637,0;6.0022,3.6355,0;5.5359,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0358,.5023,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.811,4.2236,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;4.5452,3.6761,0;3.0565,3.761,0;4.9224,2.2355,0;2.5138,2.3721,0;6.6519,-.2966,0;6.1518,.5694,0;6.8348,.3864,0;4.4198,-.4307,0;4.9199,-1.2967,0;4.2369,-1.1138,0;5.7082,4.0399,0;6.2963,3.2311,0;5.7859,-.7967,0;5.2858,.9353,0;3.8818,5.5089,0;1.1092,3.698,0;6.7585,4.7209,0;

Duplicates DB06234

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06234.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06234.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06234.sdf

Formula	C₁₅H₁₉Cl₂N₃O₄
MW	376.24
InChIKey	KJFBVJALEQWJBS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	1.8479
PSA	99.77
MR	91.6191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.42207
PM7_Total_Energy_ev	-4371.68653
PM7_Electronic_Energy_ev	-34268.73679
PM7_Dipole_Debye	9.97343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	344.19
PM7_COSMO_Volue_cubic_ang	407.31
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.3525943820224717
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S})-2-[5,6-dichloro-2-(isopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c2c(cc(c1Cl)Cl)n(c(n2)NC(C)C)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(NC(C)C)nc2c1cc(Cl)c(c2)Cl
InChI	1/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1
AuxInfo	1/1/N:12,13,1,2,14,15,5,6,3,4,10,8,9,11,7,23,24,18,16,17,22,20,21,19/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s8;s8;s9;;;s10;s12s13;s3d7;s4s7s11;s7s15;s10s11;s8;s9;s14;s5;s6;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s20;s21;s22;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0028,2.2678,0;6.4018,.1364,0;4.6699,-.8637,0;6.0022,3.6355,0;5.5359,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0358,.5023,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.811,4.2236,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;4.5452,3.6761,0;3.0565,3.761,0;4.9224,2.2355,0;2.5138,2.3721,0;6.6519,-.2966,0;6.1518,.5694,0;6.8348,.3864,0;4.4198,-.4307,0;4.9199,-1.2967,0;4.2369,-1.1138,0;5.7082,4.0399,0;6.2963,3.2311,0;5.7859,-.7967,0;5.2858,.9353,0;3.8818,5.5089,0;1.1092,3.698,0;6.7585,4.7209,0;
Duplicates	DB06234
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06234.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06234.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06234.sdf