CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01523_p0_t0 (1725)

Formula C₂₀H₂₃ClN₄O₂

MW 386.88

InChIKey GPZLDQAEBHTMPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.9451

PSA 70.72

MR 109.63

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.94276

PM7_Total_Energy_ev -4365.69064

PM7_Electronic_Energy_ev -36213.79527

PM7_Dipole_Debye 7.81853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 384.51

PM7_COSMO_Volue_cubic_ang 467.1

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.407268245004344

OPENEYE_Name 2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]-~{N},~{N}-diethyl-ethanamine

SMILES c1cc(ccc1Cc2nc3cc(ccc3n2CCN(CC)CC)[N+](=O)[O-])Cl

Canonical_SMILES CCN(CCn1c(Cc2ccc(cc2)Cl)nc2c1ccc(c2)[N](=O)O)CC

InChI 1/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3

InChI_3D 1S/C20H24ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3,(H,26,27)

AuxInfo 1/0/N:14,15,18,19,1,2,5,6,4,3,20,17,16,7,8,12,11,9,10,13,27,21,23,22,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/CRV:25.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;s8s13;;s14;s15;s17;s9d13;s10s13s17;s18s19s20;s11;s24;d24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;;6.7884,.3641,0;6.7886,-1.3709,0;.868,-1.5037,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;7.2962,-.5034,0;3.2858,-.5036,0;5.5773,3.5799,0;2.2827,4.6505,0;4.2858,-.5035,0;3.0029,1.262,0;4.5991,3.372,0;2.9518,3.9073,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;3.621,3.1641,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2962,-.5033,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;-.4337,.2487,0;7.0371,.7979,0;7.0373,-1.8046,0;.8677,-2.0037,0;5.6812,3.0908,0;5.4733,4.069,0;6.0663,3.6838,0;2.6543,4.985,0;1.9112,4.3159,0;1.9482,5.0221,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4952,3.8611,0;4.703,2.8829,0;2.5803,3.5728,0;3.3234,4.2419,0;3.7874,2.0586,0;2.8364,2.3676,0;

Duplicates DB01523_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t0.sdf

Formula	C₂₀H₂₃ClN₄O₂
MW	386.88
InChIKey	GPZLDQAEBHTMPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.9451
PSA	70.72
MR	109.63
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.94276
PM7_Total_Energy_ev	-4365.69064
PM7_Electronic_Energy_ev	-36213.79527
PM7_Dipole_Debye	7.81853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	384.51
PM7_COSMO_Volue_cubic_ang	467.1
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.407268245004344
OPENEYE_Name	2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]-~{N},~{N}-diethyl-ethanamine
SMILES	c1cc(ccc1Cc2nc3cc(ccc3n2CCN(CC)CC)[N+](=O)[O-])Cl
Canonical_SMILES	CCN(CCn1c(Cc2ccc(cc2)Cl)nc2c1ccc(c2)[N](=O)O)CC
InChI	1/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
InChI_3D	1S/C20H24ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3,(H,26,27)
AuxInfo	1/0/N:14,15,18,19,1,2,5,6,4,3,20,17,16,7,8,12,11,9,10,13,27,21,23,22,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/CRV:25.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;s8s13;;s14;s15;s17;s9d13;s10s13s17;s18s19s20;s11;s24;d24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;;6.7884,.3641,0;6.7886,-1.3709,0;.868,-1.5037,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;7.2962,-.5034,0;3.2858,-.5036,0;5.5773,3.5799,0;2.2827,4.6505,0;4.2858,-.5035,0;3.0029,1.262,0;4.5991,3.372,0;2.9518,3.9073,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;3.621,3.1641,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2962,-.5033,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;-.4337,.2487,0;7.0371,.7979,0;7.0373,-1.8046,0;.8677,-2.0037,0;5.6812,3.0908,0;5.4733,4.069,0;6.0663,3.6838,0;2.6543,4.985,0;1.9112,4.3159,0;1.9482,5.0221,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4952,3.8611,0;4.703,2.8829,0;2.5803,3.5728,0;3.3234,4.2419,0;3.7874,2.0586,0;2.8364,2.3676,0;
Duplicates	DB01523_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t0.sdf