CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01523_p0_t1 (1726)

Formula C₂₀H₂₄ClN₄O₂

MW 387.89

InChIKey GPZLDQAEBHTMPG-KGRQTAHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 3.6366

PSA 68.08

MR 112.469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.97207

PM7_Total_Energy_ev -4372.62548

PM7_Electronic_Energy_ev -37159.62716

PM7_Dipole_Debye 18.51494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.274

PM7_LUMO_Energy_ev -4.236

PM7_COSMO_Area_square_ang 376.64

PM7_COSMO_Volue_cubic_ang 467.19

PM7_Electron_Affinity_ev 4.236

PM7_Ionization_Energy_ev 12.274

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -8.255

PM7_Electronigativity_ev 8.255

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 8.4778582980841

OPENEYE_Name 2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]ethyl-diethyl-ammonium

SMILES c1cc(ccc1Cc2nc3cc(ccc3n2CC[NH+](CC)CC)N(=O)=O)Cl

Canonical_SMILES CC[NH+](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/p+1/fC20H24ClN4O2/h23H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:14,15,18,19,1,2,5,6,4,3,20,17,16,7,8,12,11,9,10,13,27,21,24,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;s8s13;;s14;s15;s17;s9d13;s10s13s17;s11;s18s19s20;d23;d23;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/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;1.7189,3.7822,0;4.2391,5.0662,0;4.2858,-.5035,0;3.0029,1.262,0;2.6699,3.4732,0;3.93,4.1152,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;3.621,3.1641,0;-.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;1.5643,3.3067,0;1.8734,4.2578,0;1.2433,3.9368,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8244,3.9487,0;2.5154,2.9977,0;3.4545,4.2697,0;4.4055,3.9607,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;

Duplicates DB01523_p0_t1;DB01523_p7_t0;DB01523_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t1.sdf

Formula	C₂₀H₂₄ClN₄O₂
MW	387.89
InChIKey	GPZLDQAEBHTMPG-KGRQTAHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	3.6366
PSA	68.08
MR	112.469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.97207
PM7_Total_Energy_ev	-4372.62548
PM7_Electronic_Energy_ev	-37159.62716
PM7_Dipole_Debye	18.51494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.274
PM7_LUMO_Energy_ev	-4.236
PM7_COSMO_Area_square_ang	376.64
PM7_COSMO_Volue_cubic_ang	467.19
PM7_Electron_Affinity_ev	4.236
PM7_Ionization_Energy_ev	12.274
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-8.255
PM7_Electronigativity_ev	8.255
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	8.4778582980841
OPENEYE_Name	2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]ethyl-diethyl-ammonium
SMILES	c1cc(ccc1Cc2nc3cc(ccc3n2CC[NH+](CC)CC)N(=O)=O)Cl
Canonical_SMILES	CC[NH+](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/p+1/fC20H24ClN4O2/h23H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:14,15,18,19,1,2,5,6,4,3,20,17,16,7,8,12,11,9,10,13,27,21,24,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;s8s13;;s14;s15;s17;s9d13;s10s13s17;s11;s18s19s20;d23;d23;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/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;1.7189,3.7822,0;4.2391,5.0662,0;4.2858,-.5035,0;3.0029,1.262,0;2.6699,3.4732,0;3.93,4.1152,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;3.621,3.1641,0;-.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;1.5643,3.3067,0;1.8734,4.2578,0;1.2433,3.9368,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8244,3.9487,0;2.5154,2.9977,0;3.4545,4.2697,0;4.4055,3.9607,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;
Duplicates	DB01523_p0_t1;DB01523_p7_t0;DB01523_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01523_p0_t1.sdf