CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193582_t0 (106899)

Formula C₁₂H₁₀N₄O₄

MW 274.24

InChIKey JMDHCJDATBJFJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 4.3122

PSA 137.37

MR 74.8731

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.80175

PM7_Total_Energy_ev -3528.56146

PM7_Electronic_Energy_ev -21896.88208

PM7_Dipole_Debye 8.91787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -1.692

PM7_COSMO_Area_square_ang 280.91

PM7_COSMO_Volue_cubic_ang 295.76

PM7_Electron_Affinity_ev 1.692

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 3.813197507719453

OPENEYE_Name ~{N}4-(2,4-dinitrophenyl)benzene-1,4-diamine

SMILES c1cc(ccc1N)Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES Nc1ccc(cc1)Nc1ccc(cc1[N](=O)O)[N](=O)O

InChI 1/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2

InChI_3D 1S/C12H12N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2,(H,17,18)(H,19,20)

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,11,10,12,13,14,15,16,17,19,18,20/E:(1,2)(3,4)(17,18)(19,20)/CRV:15.5,16.5/rA:30nCCCCCCCCCCCCNNN+N+O-O-OOHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;s8;s9s10;s11;s12;s15;s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,-1,0;0,3.7604,0;-3.4752,5.7514,0;.0015,5.7681,0;-3.4796,6.7514,0;.869,5.2707,0;-4.339,5.2476,0;-.0015,6.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;.433,-1.25,0;-.433,-1.25,0;.433,4.0104,0;

Duplicates ChEBI193582_t0;ChEBI193582_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193582_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193582_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193582_t0.sdf

Formula	C₁₂H₁₀N₄O₄
MW	274.24
InChIKey	JMDHCJDATBJFJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	4.3122
PSA	137.37
MR	74.8731
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.80175
PM7_Total_Energy_ev	-3528.56146
PM7_Electronic_Energy_ev	-21896.88208
PM7_Dipole_Debye	8.91787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-1.692
PM7_COSMO_Area_square_ang	280.91
PM7_COSMO_Volue_cubic_ang	295.76
PM7_Electron_Affinity_ev	1.692
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	3.813197507719453
OPENEYE_Name	~{N}4-(2,4-dinitrophenyl)benzene-1,4-diamine
SMILES	c1cc(ccc1N)Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	Nc1ccc(cc1)Nc1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2
InChI_3D	1S/C12H12N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2,(H,17,18)(H,19,20)
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,11,10,12,13,14,15,16,17,19,18,20/E:(1,2)(3,4)(17,18)(19,20)/CRV:15.5,16.5/rA:30nCCCCCCCCCCCCNNN+N+O-O-OOHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;s8;s9s10;s11;s12;s15;s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,-1,0;0,3.7604,0;-3.4752,5.7514,0;.0015,5.7681,0;-3.4796,6.7514,0;.869,5.2707,0;-4.339,5.2476,0;-.0015,6.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;.433,-1.25,0;-.433,-1.25,0;.433,4.0104,0;
Duplicates	ChEBI193582_t0;ChEBI193582_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193582_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193582_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193582_t0.sdf