CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34346_t0 (10879)

Formula C₆H₅NO₃

MW 139.11

InChIKey RTZZCYNQPHTPPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.715

PSA 69.89

MR 35.7065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.02659

PM7_Total_Energy_ev -1873.34111

PM7_Electronic_Energy_ev -8065.94612

PM7_Dipole_Debye 3.73837

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 157.7

PM7_COSMO_Volue_cubic_ang 151.27

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -5.813

PM7_Electronigativity_ev 5.813

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 3.938341375291375

OPENEYE_Name 3-nitrophenol

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

Canonical_SMILES Oc1cccc(c1)[N](=O)O

InChI 1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H

InChI_3D 1S/C6H6NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/CRV:7.5/rA:15nCCCCCCN+O-OOHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;d7;s6;s1;s2;s3;s4;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;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;-.433,3.2604,0;

Duplicates ChEBI34346_t0;ChEBI34346_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34346_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34346_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34346_t0.sdf

Formula	C₆H₅NO₃
MW	139.11
InChIKey	RTZZCYNQPHTPPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.715
PSA	69.89
MR	35.7065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.02659
PM7_Total_Energy_ev	-1873.34111
PM7_Electronic_Energy_ev	-8065.94612
PM7_Dipole_Debye	3.73837
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	157.7
PM7_COSMO_Volue_cubic_ang	151.27
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-5.813
PM7_Electronigativity_ev	5.813
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	3.938341375291375
OPENEYE_Name	3-nitrophenol
SMILES	c1cc(cc(c1)O)[N+](=O)[O-]
Canonical_SMILES	Oc1cccc(c1)[N](=O)O
InChI	1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
InChI_3D	1S/C6H6NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/CRV:7.5/rA:15nCCCCCCN+O-OOHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;d7;s6;s1;s2;s3;s4;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;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;-.433,3.2604,0;
Duplicates	ChEBI34346_t0;ChEBI34346_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34346_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34346_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34346_t0.sdf