CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02459_s0_p0 (2728)

Formula C₈H₉N₃O₂

MW 179.18

InChIKey SXTSBZBQQRIYCU-GXOSLYBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 1.5632

PSA 99.2

MR 49.0051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.65253

PM7_Total_Energy_ev -2252.8967

PM7_Electronic_Energy_ev -11623.21339

PM7_Dipole_Debye 3.59391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 205.06

PM7_COSMO_Volue_cubic_ang 205.17

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 3.0696231132075473

OPENEYE_Name 4-guanidinobenzoic acid

SMILES c1cc(ccc1C(=O)O)NC(=N)N

Canonical_SMILES NC(=N)Nc1ccc(cc1)C(=O)O

InChI 1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2

InChI_3D 1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(9,10)(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(1,2)(3,4)/rA:22nCCCCCCCCNNNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w8;s8;s6s8;d7;s7;s1;s2;s3;s4;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,3.2604,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;.866,-2,0;

Duplicates DB02459_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p0.sdf

Formula	C₈H₉N₃O₂
MW	179.18
InChIKey	SXTSBZBQQRIYCU-GXOSLYBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	1.5632
PSA	99.2
MR	49.0051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.65253
PM7_Total_Energy_ev	-2252.8967
PM7_Electronic_Energy_ev	-11623.21339
PM7_Dipole_Debye	3.59391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	205.06
PM7_COSMO_Volue_cubic_ang	205.17
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	3.0696231132075473
OPENEYE_Name	4-guanidinobenzoic acid
SMILES	c1cc(ccc1C(=O)O)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ccc(cc1)C(=O)O
InChI	1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2
InChI_3D	1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(9,10)(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(1,2)(3,4)/rA:22nCCCCCCCCNNNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w8;s8;s6s8;d7;s7;s1;s2;s3;s4;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,3.5104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,3.2604,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;.866,-2,0;
Duplicates	DB02459_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02459_s0_p0.sdf