CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48972_t0 (14131)

Formula C₇H₇NO₃

MW 153.14

InChIKey WGYFINWERLNPHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 2.018

PSA 58.89

MR 40.1755

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.40968

PM7_Total_Energy_ev -2022.83534

PM7_Electronic_Energy_ev -9412.21352

PM7_Dipole_Debye 6.59884

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 177.45

PM7_COSMO_Volue_cubic_ang 173.06

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -5.5575

PM7_Electronigativity_ev 5.5575

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 3.670327540106952

OPENEYE_Name 1-methoxy-3-nitro-benzene

SMILES c1cc(cc(c1)OC)[N+](=O)[O-]

Canonical_SMILES COc1cccc(c1)[N](=O)O

InChI 1/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3

InChI_3D 1S/C7H8NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11/E:(9,10)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s8;d8;s6s7;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI48972_t0;ChEBI48972_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48972_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48972_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48972_t0.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	WGYFINWERLNPHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	2.018
PSA	58.89
MR	40.1755
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.40968
PM7_Total_Energy_ev	-2022.83534
PM7_Electronic_Energy_ev	-9412.21352
PM7_Dipole_Debye	6.59884
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	177.45
PM7_COSMO_Volue_cubic_ang	173.06
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-5.5575
PM7_Electronigativity_ev	5.5575
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	3.670327540106952
OPENEYE_Name	1-methoxy-3-nitro-benzene
SMILES	c1cc(cc(c1)OC)[N+](=O)[O-]
Canonical_SMILES	COc1cccc(c1)[N](=O)O
InChI	1/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
InChI_3D	1S/C7H8NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11/E:(9,10)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s8;d8;s6s7;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI48972_t0;ChEBI48972_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48972_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48972_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48972_t0.sdf