CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19357_t1 (7124)

Formula C₇H₇N₃O₄

MW 197.15

InChIKey BEEPHNPIYRUCPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP 2.1746

PSA 110.34

MR 50.6864

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.47053

PM7_Total_Energy_ev -2686.67791

PM7_Electronic_Energy_ev -13756.07984

PM7_Dipole_Debye 14.61131

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.82

PM7_LUMO_Energy_ev 5.626

PM7_COSMO_Area_square_ang 210.13

PM7_COSMO_Volue_cubic_ang 214.51

PM7_Electron_Affinity_ev -5.626

PM7_Ionization_Energy_ev -0.82

PM7_Energy_Gap_ev 4.806

PM7_Global_Hardness_ev 2.403

PM7_Global_Softness_ev 0.4161464835622139

PM7_Chemical_Potential_ev 3.223

PM7_Electronigativity_ev -3.223

PM7_Back_Donation_Energy_ev -0.60075

PM7_Electrophilicity_ev 2.161408447773616

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

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

Canonical_SMILES ONc1cc(NO)c(c(c1)N(=O)=O)C

InChI 1/C7H7N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9H,1H3/q-2

InChI_3D 1S/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,13,14,11,12/E:(13,14)/CRV:10.5,11-1,12-1/rA:21nCCCCCCCNNNOOO-O-HHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;d10;d10;s8;s9;s1;s2;s7;s7;s7;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;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7313,-1.0038,0;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;-2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI19357_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t1.sdf

Formula	C₇H₇N₃O₄
MW	197.15
InChIKey	BEEPHNPIYRUCPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	2.1746
PSA	110.34
MR	50.6864
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.47053
PM7_Total_Energy_ev	-2686.67791
PM7_Electronic_Energy_ev	-13756.07984
PM7_Dipole_Debye	14.61131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.82
PM7_LUMO_Energy_ev	5.626
PM7_COSMO_Area_square_ang	210.13
PM7_COSMO_Volue_cubic_ang	214.51
PM7_Electron_Affinity_ev	-5.626
PM7_Ionization_Energy_ev	-0.82
PM7_Energy_Gap_ev	4.806
PM7_Global_Hardness_ev	2.403
PM7_Global_Softness_ev	0.4161464835622139
PM7_Chemical_Potential_ev	3.223
PM7_Electronigativity_ev	-3.223
PM7_Back_Donation_Energy_ev	-0.60075
PM7_Electrophilicity_ev	2.161408447773616
OPENEYE_Name	4-methyl-5-nitro-~{N}1,~{N}3-dioxido-benzene-1,3-diamine
SMILES	c1c(cc(c(c1N[O-])C)N(=O)=O)N[O-]
Canonical_SMILES	ONc1cc(NO)c(c(c1)N(=O)=O)C
InChI	1/C7H7N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9H,1H3/q-2
InChI_3D	1S/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,13,14,11,12/E:(13,14)/CRV:10.5,11-1,12-1/rA:21nCCCCCCCNNNOOO-O-HHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;d10;d10;s8;s9;s1;s2;s7;s7;s7;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;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7313,-1.0038,0;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;-2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI19357_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19357_t1.sdf