CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13429_p7 (11176)

Formula C₁₀H₁₃ClN₃

MW 210.69

InChIKey KWBTZIFLQYYPTH-PEDXNRQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.0711

PSA 47.91

MR 67.9141

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.16522

PM7_Total_Energy_ev -2222.81207

PM7_Electronic_Energy_ev -13345.39696

PM7_Dipole_Debye 8.36553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.62

PM7_LUMO_Energy_ev -4.367

PM7_COSMO_Area_square_ang 236.58

PM7_COSMO_Volue_cubic_ang 243.35

PM7_Electron_Affinity_ev 4.367

PM7_Ionization_Energy_ev 12.62

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -8.4935

PM7_Electronigativity_ev 8.4935

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 8.741008390888162

OPENEYE_Name ~{N}-(2-chloro-4-methyl-phenyl)-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine

SMILES c1cc(c(cc1C)Cl)NC2=[NH+]CCN2

Canonical_SMILES Cc1ccc(c(c1)Cl)NC1=[NH]CCN1

InChI 1/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)/p+1/fC10H13ClN3/h12-14H/q+1

InChI_3D 1S/C10H13ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6,12-14H,4-5H2,1H3

AuxInfo 1/1/N:10,1,2,8,9,3,4,6,5,7,14,11,12,13/E:(4,5)(12,13)/F:m/E:m/rA:27nCCCCCCCCCCN+NNClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;d7s8;s7s9;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s12;s13;s11;/rC:3.5359,-1.063,0;2.7936,-.3928,0;4.7023,.2216,0;4.4892,-.7608,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;;-.3065,.9519,0;5.2285,-1.4342,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.1744,1.8789,0;3.4298,-1.5516,0;2.3177,-.546,0;5.179,.3726,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8918,-1.8038,0;5.5651,-1.0645,0;5.5981,-1.7708,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates DB13429_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p7.sdf

Formula	C₁₀H₁₃ClN₃
MW	210.69
InChIKey	KWBTZIFLQYYPTH-PEDXNRQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.0711
PSA	47.91
MR	67.9141
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.16522
PM7_Total_Energy_ev	-2222.81207
PM7_Electronic_Energy_ev	-13345.39696
PM7_Dipole_Debye	8.36553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.62
PM7_LUMO_Energy_ev	-4.367
PM7_COSMO_Area_square_ang	236.58
PM7_COSMO_Volue_cubic_ang	243.35
PM7_Electron_Affinity_ev	4.367
PM7_Ionization_Energy_ev	12.62
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-8.4935
PM7_Electronigativity_ev	8.4935
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	8.741008390888162
OPENEYE_Name	~{N}-(2-chloro-4-methyl-phenyl)-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc(c(cc1C)Cl)NC2=[NH+]CCN2
Canonical_SMILES	Cc1ccc(c(c1)Cl)NC1=[NH]CCN1
InChI	1/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)/p+1/fC10H13ClN3/h12-14H/q+1
InChI_3D	1S/C10H13ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6,12-14H,4-5H2,1H3
AuxInfo	1/1/N:10,1,2,8,9,3,4,6,5,7,14,11,12,13/E:(4,5)(12,13)/F:m/E:m/rA:27nCCCCCCCCCCN+NNClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;d7s8;s7s9;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s12;s13;s11;/rC:3.5359,-1.063,0;2.7936,-.3928,0;4.7023,.2216,0;4.4892,-.7608,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;;-.3065,.9519,0;5.2285,-1.4342,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.1744,1.8789,0;3.4298,-1.5516,0;2.3177,-.546,0;5.179,.3726,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8918,-1.8038,0;5.5651,-1.0645,0;5.5981,-1.7708,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	DB13429_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p7.sdf