CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04559_p7 (4864)

Formula C₇H₉ClN₃O

MW 186.62

InChIKey JYBXKTLYOMPMQY-OTIFJLQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.5704

PSA 82.13

MR 47.8623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.77639

PM7_Total_Energy_ev -2093.42858

PM7_Electronic_Energy_ev -10688.76242

PM7_Dipole_Debye 13.48772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.713

PM7_LUMO_Energy_ev -5.138

PM7_COSMO_Area_square_ang 206.08

PM7_COSMO_Volue_cubic_ang 205.46

PM7_Electron_Affinity_ev 5.138

PM7_Ionization_Energy_ev 12.713

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -8.9255

PM7_Electronigativity_ev 8.9255

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 10.516772310231023

OPENEYE_Name (~{E})-[amino-(hydroxyamino)methylene]-(4-chlorophenyl)ammonium

SMILES c1cc(ccc1[NH+]=C(N)NO)Cl

Canonical_SMILES ON/C(=[NH]/c1ccc(cc1)Cl)/N

InChI 1/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)/p+1/fC7H9ClN3O/h10-11H,9H2/q+1

InChI_3D 1S/C7H9ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,10-12H,9H2/b10-7+

AuxInfo 1/1/N:3,4,1,2,6,5,7,12,9,8,10,11/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCN+NNOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s7;s7;s10;s6;s1;s2;s3;s4;s9;s9;s10;s11;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.25,0;0,-1.75,0;1.7321,-1.75,0;.866,-3.25,0;0,-3.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-1.25,0;2.1651,-2,0;1.299,-3.5,0;0,-4.25,0;-.433,-2,0;

Duplicates DB04559_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p7.sdf

Formula	C₇H₉ClN₃O
MW	186.62
InChIKey	JYBXKTLYOMPMQY-OTIFJLQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.5704
PSA	82.13
MR	47.8623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.77639
PM7_Total_Energy_ev	-2093.42858
PM7_Electronic_Energy_ev	-10688.76242
PM7_Dipole_Debye	13.48772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.713
PM7_LUMO_Energy_ev	-5.138
PM7_COSMO_Area_square_ang	206.08
PM7_COSMO_Volue_cubic_ang	205.46
PM7_Electron_Affinity_ev	5.138
PM7_Ionization_Energy_ev	12.713
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-8.9255
PM7_Electronigativity_ev	8.9255
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	10.516772310231023
OPENEYE_Name	(~{E})-[amino-(hydroxyamino)methylene]-(4-chlorophenyl)ammonium
SMILES	c1cc(ccc1[NH+]=C(N)NO)Cl
Canonical_SMILES	ON/C(=[NH]/c1ccc(cc1)Cl)/N
InChI	1/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)/p+1/fC7H9ClN3O/h10-11H,9H2/q+1
InChI_3D	1S/C7H9ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,10-12H,9H2/b10-7+
AuxInfo	1/1/N:3,4,1,2,6,5,7,12,9,8,10,11/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCN+NNOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s7;s7;s10;s6;s1;s2;s3;s4;s9;s9;s10;s11;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.25,0;0,-1.75,0;1.7321,-1.75,0;.866,-3.25,0;0,-3.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-1.25,0;2.1651,-2,0;1.299,-3.5,0;0,-4.25,0;-.433,-2,0;
Duplicates	DB04559_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p7.sdf