CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15147 (12268)

Formula C₁₉H₂₈Cl₂N₄O₂

MW 415.36

InChIKey GISXTRIGVCKQBX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.2466

PSA 70.39

MR 111.947

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.78463

PM7_Total_Energy_ev -4579.92639

PM7_Electronic_Energy_ev -36749.0464

PM7_Dipole_Debye 7.3937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.955

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 440.74

PM7_COSMO_Volue_cubic_ang 501.3

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 7.955

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.117

PM7_Electronigativity_ev 4.117

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 2.20814082855654

OPENEYE_Name 7-[5-[bis(2-chloroethyl)amino]-1-methyl-benzimidazol-2-yl]heptanehydroxamic acid

SMILES c1cc(cc2c1n(c(n2)CCCCCCC(=O)NO)C)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc2c(c1)nc(n2C)CCCCCCC(=O)NO)CCCl

InChI 1/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)

AuxInfo 1/1/N:9,14,15,12,13,10,11,2,1,18,19,16,17,3,6,4,5,7,8,26,27,20,22,21,23,24,25/E:(10,11)(12,13)(20,21)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s7;s8;s10;s11;s12;s13s14;;;s16;s17;s4d7;s5s7s9;s8;s6s16s17;d8;s22;s18;s19;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;10.2858,-.5032,0;3.0029,1.262,0;4.2858,-.5035,0;9.2858,-.5033,0;5.2858,-.5035,0;8.2858,-.5033,0;6.2858,-.5034,0;7.2858,-.5034,0;-.8639,-2.507,0;-1.732,-1.0082,0;-.8625,-3.507,0;-2.5988,-.5094,0;2.6938,-1.3184,0;2.6938,.311,0;10.7857,.3629,0;-.8653,-1.507,0;10.7859,-1.3692,0;11.7857,.3629,0;-.8611,-4.507,0;-3.4655,-.0107,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;9.2858,-1.0033,0;9.2858,-.0033,0;5.2858,-.0035,0;5.2858,-1.0035,0;8.2858,-1.0033,0;8.2858,-.0033,0;6.2858,-.0034,0;6.2858,-1.0034,0;7.2858,-1.0034,0;7.2858,-.0034,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-2.3494,-.0761,0;-2.8482,-.9428,0;10.5357,.7959,0;12.0357,.7959,0;

Duplicates DB15147

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15147.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15147.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15147.sdf

Formula	C₁₉H₂₈Cl₂N₄O₂
MW	415.36
InChIKey	GISXTRIGVCKQBX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.2466
PSA	70.39
MR	111.947
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.78463
PM7_Total_Energy_ev	-4579.92639
PM7_Electronic_Energy_ev	-36749.0464
PM7_Dipole_Debye	7.3937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.955
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	440.74
PM7_COSMO_Volue_cubic_ang	501.3
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	7.955
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.117
PM7_Electronigativity_ev	4.117
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	2.20814082855654
OPENEYE_Name	7-[5-[bis(2-chloroethyl)amino]-1-methyl-benzimidazol-2-yl]heptanehydroxamic acid
SMILES	c1cc(cc2c1n(c(n2)CCCCCCC(=O)NO)C)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc2c(c1)nc(n2C)CCCCCCC(=O)NO)CCCl
InChI	1/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)
AuxInfo	1/1/N:9,14,15,12,13,10,11,2,1,18,19,16,17,3,6,4,5,7,8,26,27,20,22,21,23,24,25/E:(10,11)(12,13)(20,21)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s7;s8;s10;s11;s12;s13s14;;;s16;s17;s4d7;s5s7s9;s8;s6s16s17;d8;s22;s18;s19;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;10.2858,-.5032,0;3.0029,1.262,0;4.2858,-.5035,0;9.2858,-.5033,0;5.2858,-.5035,0;8.2858,-.5033,0;6.2858,-.5034,0;7.2858,-.5034,0;-.8639,-2.507,0;-1.732,-1.0082,0;-.8625,-3.507,0;-2.5988,-.5094,0;2.6938,-1.3184,0;2.6938,.311,0;10.7857,.3629,0;-.8653,-1.507,0;10.7859,-1.3692,0;11.7857,.3629,0;-.8611,-4.507,0;-3.4655,-.0107,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;9.2858,-1.0033,0;9.2858,-.0033,0;5.2858,-.0035,0;5.2858,-1.0035,0;8.2858,-1.0033,0;8.2858,-.0033,0;6.2858,-.0034,0;6.2858,-1.0034,0;7.2858,-1.0034,0;7.2858,-.0034,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-2.3494,-.0761,0;-2.8482,-.9428,0;10.5357,.7959,0;12.0357,.7959,0;
Duplicates	DB15147
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15147.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15147.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15147.sdf