CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03342_p0 (3625)

Formula C₁₀H₁₄N₄O₃

MW 238.25

InChIKey HIXHCUDMJUERSJ-JHVZOGCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 1.5027

PSA 130.47

MR 62.4345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.38709

PM7_Total_Energy_ev -3047.83516

PM7_Electronic_Energy_ev -18760.67742

PM7_Dipole_Debye 3.5941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 263.43

PM7_COSMO_Volue_cubic_ang 275.42

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.9218454130765332

OPENEYE_Name 4-acetamido-3-(diaminomethylamino)benzoic acid

SMILES c1cc(c(cc1C(=O)O)NC(N)N)NC(=O)C

Canonical_SMILES NC(Nc1cc(ccc1NC(=O)C)C(=O)O)N

InChI 1/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)/f/h13,16H

InChI_3D 1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)

AuxInfo 1/1/N:9,1,2,3,8,4,5,6,7,10,11,12,13,14,16,15,17/E:(11,12)(16,17)/F:9,1,2,3,8,4,5,6,7,10,11,12,13,14,16,17,15/E:(11,12)/rA:31nCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;s10;s10;s5s8;s6s10;d7;d8;s7;s1;s2;s3;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;.866,3.5104,0;.366,4.3764,0;1.7321,4.0104,0;-1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;-2.5966,.4976,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;1.116,3.0774,0;-.134,4.3764,0;.616,4.8094,0;1.7321,4.5104,0;2.1651,3.7604,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates DB03342_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03342_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03342_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03342_p0.sdf

Formula	C₁₀H₁₄N₄O₃
MW	238.25
InChIKey	HIXHCUDMJUERSJ-JHVZOGCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	1.5027
PSA	130.47
MR	62.4345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.38709
PM7_Total_Energy_ev	-3047.83516
PM7_Electronic_Energy_ev	-18760.67742
PM7_Dipole_Debye	3.5941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	263.43
PM7_COSMO_Volue_cubic_ang	275.42
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.9218454130765332
OPENEYE_Name	4-acetamido-3-(diaminomethylamino)benzoic acid
SMILES	c1cc(c(cc1C(=O)O)NC(N)N)NC(=O)C
Canonical_SMILES	NC(Nc1cc(ccc1NC(=O)C)C(=O)O)N
InChI	1/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)/f/h13,16H
InChI_3D	1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)
AuxInfo	1/1/N:9,1,2,3,8,4,5,6,7,10,11,12,13,14,16,15,17/E:(11,12)(16,17)/F:9,1,2,3,8,4,5,6,7,10,11,12,13,14,16,17,15/E:(11,12)/rA:31nCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;s10;s10;s5s8;s6s10;d7;d8;s7;s1;s2;s3;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;.866,3.5104,0;.366,4.3764,0;1.7321,4.0104,0;-1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;-2.5966,.4976,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;1.116,3.0774,0;-.134,4.3764,0;.616,4.8094,0;1.7321,4.5104,0;2.1651,3.7604,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	DB03342_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03342_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03342_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03342_p0.sdf