CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48973_t0 (14132)

Formula C₇H₈N₂O₃

MW 168.15

InChIKey QFMJFXFXQAFGBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 2.1814

PSA 84.91

MR 44.5799

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.46603

PM7_Total_Energy_ev -2222.72062

PM7_Electronic_Energy_ev -11049.76868

PM7_Dipole_Debye 6.28476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 188.11

PM7_COSMO_Volue_cubic_ang 186.4

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 3.2146613545816733

OPENEYE_Name 4-methoxy-2-nitro-aniline

SMILES c1cc(cc(c1N)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(c(c1)[N](=O)O)N

InChI 1/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

InChI_3D 1S/C7H9N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3,(H,10,11)

AuxInfo 1/0/N:7,2,1,3,6,4,5,8,9,10,11,12/E:(10,11)/CRV:9.5/rA:20nCCCCCCCNN+O-OOHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;s9;d9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI48973_t0;ChEBI48973_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48973_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48973_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48973_t0.sdf

Formula	C₇H₈N₂O₃
MW	168.15
InChIKey	QFMJFXFXQAFGBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	2.1814
PSA	84.91
MR	44.5799
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.46603
PM7_Total_Energy_ev	-2222.72062
PM7_Electronic_Energy_ev	-11049.76868
PM7_Dipole_Debye	6.28476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	188.11
PM7_COSMO_Volue_cubic_ang	186.4
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	3.2146613545816733
OPENEYE_Name	4-methoxy-2-nitro-aniline
SMILES	c1cc(cc(c1N)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(c(c1)[N](=O)O)N
InChI	1/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
InChI_3D	1S/C7H9N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3,(H,10,11)
AuxInfo	1/0/N:7,2,1,3,6,4,5,8,9,10,11,12/E:(10,11)/CRV:9.5/rA:20nCCCCCCCNN+O-OOHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;s9;d9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI48973_t0;ChEBI48973_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48973_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48973_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48973_t0.sdf