CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192970_t0 (106450)

Formula C₆H₇N₃O₂

MW 153.14

InChIKey DPIZKMGPXNXSGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 2.3362

PSA 101.7

MR 42.4923

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.8084

PM7_Total_Energy_ev -1978.10027

PM7_Electronic_Energy_ev -9493.14353

PM7_Dipole_Debye 7.02535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 172.71

PM7_COSMO_Volue_cubic_ang 169.39

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.785876895734597

OPENEYE_Name 4-nitrobenzene-1,3-diamine

SMILES c1cc(c(cc1N)N)[N+](=O)[O-]

Canonical_SMILES Nc1ccc(c(c1)N)[N](=O)O

InChI 1/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

InChI_3D 1S/C6H8N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2,(H,10,11)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(10,11)/CRV:9.5/rA:18nCCCCCCNNN+O-OHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s6;s9;d9;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI192970_t0;ChEBI192970_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192970_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192970_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192970_t0.sdf

Formula	C₆H₇N₃O₂
MW	153.14
InChIKey	DPIZKMGPXNXSGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	2.3362
PSA	101.7
MR	42.4923
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.8084
PM7_Total_Energy_ev	-1978.10027
PM7_Electronic_Energy_ev	-9493.14353
PM7_Dipole_Debye	7.02535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	172.71
PM7_COSMO_Volue_cubic_ang	169.39
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.785876895734597
OPENEYE_Name	4-nitrobenzene-1,3-diamine
SMILES	c1cc(c(cc1N)N)[N+](=O)[O-]
Canonical_SMILES	Nc1ccc(c(c1)N)[N](=O)O
InChI	1/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
InChI_3D	1S/C6H8N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2,(H,10,11)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(10,11)/CRV:9.5/rA:18nCCCCCCNNN+O-OHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s6;s9;d9;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI192970_t0;ChEBI192970_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192970_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192970_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192970_t0.sdf