CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20307_t1 (7212)

Formula C₇H₈N₃O₃

MW 182.16

InChIKey DNAMGZHPVZXSTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 2.4639

PSA 104.1

MR 49.8626

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.7178

PM7_Total_Energy_ev -2408.93634

PM7_Electronic_Energy_ev -12387.39193

PM7_Dipole_Debye 5.85676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.876

PM7_LUMO_Energy_ev 2.772

PM7_COSMO_Area_square_ang 199.47

PM7_COSMO_Volue_cubic_ang 202.58

PM7_Electron_Affinity_ev -2.772

PM7_Ionization_Energy_ev 2.876

PM7_Energy_Gap_ev 5.648

PM7_Global_Hardness_ev 2.824

PM7_Global_Softness_ev 0.35410764872521244

PM7_Chemical_Potential_ev -0.052

PM7_Electronigativity_ev 0.052

PM7_Back_Donation_Energy_ev -0.706

PM7_Electrophilicity_ev 0.0004787535410764873

OPENEYE_Name 4-methyl-5-nitro-~{N}3-oxido-benzene-1,3-diamine

SMILES c1c(cc(c(c1N[O-])C)N(=O)=O)N

Canonical_SMILES ONc1cc(N)cc(c1C)N(=O)=O

InChI 1/C7H8N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9H,8H2,1H3/q-1

InChI_3D 1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,13,11,12/E:(12,13)/CRV:10.5,11-1/rA:21nCCCCCCCNNNOOO-HHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;d10;d10;s9;s1;s2;s7;s7;s7;s8;s8;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;1.7321,-.5038,0;

Duplicates ChEBI20307_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t1.sdf

Formula	C₇H₈N₃O₃
MW	182.16
InChIKey	DNAMGZHPVZXSTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	2.4639
PSA	104.1
MR	49.8626
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.7178
PM7_Total_Energy_ev	-2408.93634
PM7_Electronic_Energy_ev	-12387.39193
PM7_Dipole_Debye	5.85676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.876
PM7_LUMO_Energy_ev	2.772
PM7_COSMO_Area_square_ang	199.47
PM7_COSMO_Volue_cubic_ang	202.58
PM7_Electron_Affinity_ev	-2.772
PM7_Ionization_Energy_ev	2.876
PM7_Energy_Gap_ev	5.648
PM7_Global_Hardness_ev	2.824
PM7_Global_Softness_ev	0.35410764872521244
PM7_Chemical_Potential_ev	-0.052
PM7_Electronigativity_ev	0.052
PM7_Back_Donation_Energy_ev	-0.706
PM7_Electrophilicity_ev	0.0004787535410764873
OPENEYE_Name	4-methyl-5-nitro-~{N}3-oxido-benzene-1,3-diamine
SMILES	c1c(cc(c(c1N[O-])C)N(=O)=O)N
Canonical_SMILES	ONc1cc(N)cc(c1C)N(=O)=O
InChI	1/C7H8N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9H,8H2,1H3/q-1
InChI_3D	1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,13,11,12/E:(12,13)/CRV:10.5,11-1/rA:21nCCCCCCCNNNOOO-HHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;d10;d10;s9;s1;s2;s7;s7;s7;s8;s8;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;1.7321,-.5038,0;
Duplicates	ChEBI20307_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20307_t1.sdf