CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13410_s0_p0_t0 (11153)

Formula C₈H₈Cl₂N₄O

MW 247.08

InChIKey QKIQJNNDIWGVEH-IEIXWHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.712

PSA 80.5

MR 59.8436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.18632

PM7_Total_Energy_ev -2660.74199

PM7_Electronic_Energy_ev -14490.94874

PM7_Dipole_Debye 5.65611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 246.27

PM7_COSMO_Volue_cubic_ang 257.54

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 3.31272656449553

OPENEYE_Name 1-[(~{E})-(2,6-dichlorophenyl)methyleneamino]-3-hydroxy-guanidine

SMILES c1cc(c(c(c1)Cl)C=NNC(=N)NO)Cl

Canonical_SMILES ONC(=N)N/N=C/c1c(Cl)cccc1Cl

InChI 1/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/f/h11,13-14H

InChI_3D 1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/b12-4+

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,14,15,9,10,11,12,13/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:23nCCCCCCCCNNNNOClClHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;w8;w7;s8s10;s8;s12;s5;s6;s1;s2;s3;s7;s9;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.6084,4.4976,0;1.7438,5.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.4759,4.995,0;3.4788,5.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3101,4.7514,0;3.0377,3.2463,0;3.9082,4.7437,0;3.9126,6.2437,0;

Duplicates DB13410_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t0.sdf

Formula	C₈H₈Cl₂N₄O
MW	247.08
InChIKey	QKIQJNNDIWGVEH-IEIXWHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.712
PSA	80.5
MR	59.8436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.18632
PM7_Total_Energy_ev	-2660.74199
PM7_Electronic_Energy_ev	-14490.94874
PM7_Dipole_Debye	5.65611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	246.27
PM7_COSMO_Volue_cubic_ang	257.54
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	3.31272656449553
OPENEYE_Name	1-[(~{E})-(2,6-dichlorophenyl)methyleneamino]-3-hydroxy-guanidine
SMILES	c1cc(c(c(c1)Cl)C=NNC(=N)NO)Cl
Canonical_SMILES	ONC(=N)N/N=C/c1c(Cl)cccc1Cl
InChI	1/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/f/h11,13-14H
InChI_3D	1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/b12-4+
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,14,15,9,10,11,12,13/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:23nCCCCCCCCNNNNOClClHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;w8;w7;s8s10;s8;s12;s5;s6;s1;s2;s3;s7;s9;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.6084,4.4976,0;1.7438,5.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.4759,4.995,0;3.4788,5.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3101,4.7514,0;3.0377,3.2463,0;3.9082,4.7437,0;3.9126,6.2437,0;
Duplicates	DB13410_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t0.sdf