CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06421_p7 (5835)

Formula C₁₃H₂₁ClN₃O

MW 270.78

InChIKey YEYAKZXEBSVURO-IAYXORECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.5488

PSA 59.56

MR 77.0413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.22207

PM7_Total_Energy_ev -2995.50481

PM7_Electronic_Energy_ev -20509.45865

PM7_Dipole_Debye 16.12747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 308.68

PM7_COSMO_Volue_cubic_ang 335.88

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -7.293

PM7_Electronigativity_ev 7.293

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 7.199221575527883

OPENEYE_Name 2-[(4-amino-3-chloro-benzoyl)amino]ethyl-diethyl-ammonium

SMILES c1cc(c(cc1C(=O)NCC[NH+](CC)CC)Cl)N

Canonical_SMILES CC[NH+](CCNC(=O)c1ccc(c(c1)Cl)N)CC

InChI 1/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)/p+1/fC13H21ClN3O/h16-17H/q+1

InChI_3D 1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)/p+1

AuxInfo 1/1/N:8,9,10,11,1,2,12,13,3,4,6,5,7,18,14,15,16,17/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;;s12;s5;s7s12;s10s11s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.198,.7218,0;6.926,-2.0113,0;5.6967,-.1435,0;6.0607,-1.51,0;3.4648,-.0063,0;4.3301,-.5075,0;-1.735,2.0001,0;2.5995,.495,0;5.1954,-1.0088,0;1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.6306,.4712,0;5.7653,.9724,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.6003,.995,0;4.9448,-1.4414,0;

Duplicates DB06421_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p7.sdf

Formula	C₁₃H₂₁ClN₃O
MW	270.78
InChIKey	YEYAKZXEBSVURO-IAYXORECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.5488
PSA	59.56
MR	77.0413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.22207
PM7_Total_Energy_ev	-2995.50481
PM7_Electronic_Energy_ev	-20509.45865
PM7_Dipole_Debye	16.12747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	308.68
PM7_COSMO_Volue_cubic_ang	335.88
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-7.293
PM7_Electronigativity_ev	7.293
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	7.199221575527883
OPENEYE_Name	2-[(4-amino-3-chloro-benzoyl)amino]ethyl-diethyl-ammonium
SMILES	c1cc(c(cc1C(=O)NCC[NH+](CC)CC)Cl)N
Canonical_SMILES	CC[NH+](CCNC(=O)c1ccc(c(c1)Cl)N)CC
InChI	1/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)/p+1/fC13H21ClN3O/h16-17H/q+1
InChI_3D	1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)/p+1
AuxInfo	1/1/N:8,9,10,11,1,2,12,13,3,4,6,5,7,18,14,15,16,17/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;;s12;s5;s7s12;s10s11s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.198,.7218,0;6.926,-2.0113,0;5.6967,-.1435,0;6.0607,-1.51,0;3.4648,-.0063,0;4.3301,-.5075,0;-1.735,2.0001,0;2.5995,.495,0;5.1954,-1.0088,0;1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.6306,.4712,0;5.7653,.9724,0;6.4486,1.1545,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.3587,-2.2619,0;6.1294,-.3941,0;5.2641,.1071,0;5.8101,-1.9427,0;6.3114,-1.0774,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.6003,.995,0;4.9448,-1.4414,0;
Duplicates	DB06421_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p7.sdf