CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20408_t0 (7224)

Formula C₇H₇N₃O₅

MW 213.15

InChIKey HTTDEAQRSCMCQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP 2.5147

PSA 131.58

MR 51.1192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.0423

PM7_Total_Energy_ev -2981.66774

PM7_Electronic_Energy_ev -15861.03654

PM7_Dipole_Debye 4.90542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 215.69

PM7_COSMO_Volue_cubic_ang 223.33

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.611

PM7_Electronigativity_ev 5.611

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 4.1079489822546975

OPENEYE_Name ~{N}-(4-methyl-3,5-dinitro-phenyl)hydroxylamine

SMILES c1c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])NO

Canonical_SMILES ONc1cc([N](=O)O)c(c(c1)[N](=O)O)C

InChI 1/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3

InChI_3D 1S/C7H9N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3,(H,12,13)(H,14,15)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,15,11,13,12,14/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:9.5,10.5/rA:22nCCCCCCCNN+N+O-O-OOOHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s9;s10;d9;d10;s8;s1;s2;s7;s7;s7;s8;s15;/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;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.7313,-1.0038,0;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;-2.164,-1.2544,0;

Duplicates ChEBI20408_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t0.sdf

Formula	C₇H₇N₃O₅
MW	213.15
InChIKey	HTTDEAQRSCMCQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	2.5147
PSA	131.58
MR	51.1192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.0423
PM7_Total_Energy_ev	-2981.66774
PM7_Electronic_Energy_ev	-15861.03654
PM7_Dipole_Debye	4.90542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	215.69
PM7_COSMO_Volue_cubic_ang	223.33
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.611
PM7_Electronigativity_ev	5.611
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	4.1079489822546975
OPENEYE_Name	~{N}-(4-methyl-3,5-dinitro-phenyl)hydroxylamine
SMILES	c1c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])NO
Canonical_SMILES	ONc1cc([N](=O)O)c(c(c1)[N](=O)O)C
InChI	1/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3
InChI_3D	1S/C7H9N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3,(H,12,13)(H,14,15)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,15,11,13,12,14/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:9.5,10.5/rA:22nCCCCCCCNN+N+O-O-OOOHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s9;s10;d9;d10;s8;s1;s2;s7;s7;s7;s8;s15;/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;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.7313,-1.0038,0;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;-2.164,-1.2544,0;
Duplicates	ChEBI20408_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t0.sdf