CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185704_p0 (100303)

Formula C₇H₈N₂O₄

MW 184.15

InChIKey MSLJYSGFUMYUDX-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 0.5982

PSA 119.3

MR 44.5989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.08948

PM7_Total_Energy_ev -2519.68066

PM7_Electronic_Energy_ev -12626.03841

PM7_Dipole_Debye 3.86589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 196.17

PM7_COSMO_Volue_cubic_ang 195.86

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.7309029837251355

OPENEYE_Name ~{N}',3,4,5-tetrahydroxybenzamidine

SMILES c1c(cc(c(c1O)O)O)C(=NO)N

Canonical_SMILES O/N=C(/c1cc(O)c(c(c1)O)O)N

InChI 1/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,10-13H,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,10-13H,(H2,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:21nCCCCCCCNNOOOOHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s7;s4;s5;s6;s8;s1;s2;s9;s9;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;-1.299,-2.75,0;

Duplicates ChEBI185704_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185704_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185704_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185704_p0.sdf

Formula	C₇H₈N₂O₄
MW	184.15
InChIKey	MSLJYSGFUMYUDX-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	0.5982
PSA	119.3
MR	44.5989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.08948
PM7_Total_Energy_ev	-2519.68066
PM7_Electronic_Energy_ev	-12626.03841
PM7_Dipole_Debye	3.86589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	196.17
PM7_COSMO_Volue_cubic_ang	195.86
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.7309029837251355
OPENEYE_Name	~{N}',3,4,5-tetrahydroxybenzamidine
SMILES	c1c(cc(c(c1O)O)O)C(=NO)N
Canonical_SMILES	O/N=C(/c1cc(O)c(c(c1)O)O)N
InChI	1/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,10-13H,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,10-13H,(H2,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:21nCCCCCCCNNOOOOHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s7;s4;s5;s6;s8;s1;s2;s9;s9;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;-1.299,-2.75,0;
Duplicates	ChEBI185704_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185704_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185704_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185704_p0.sdf