CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41214_t0 (13002)

Formula C₇H₇NO₃

MW 153.14

InChIKey JKTYGPATCNUWKN-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.5017

PSA 69.89

MR 39.8113

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.8489

PM7_Total_Energy_ev -2023.11611

PM7_Electronic_Energy_ev -9296.70075

PM7_Dipole_Debye 6.51043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.445

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 176.65

PM7_COSMO_Volue_cubic_ang 172.58

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 10.445

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -5.8855

PM7_Electronigativity_ev 5.8855

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 3.798564563000329

OPENEYE_Name (4-nitrophenyl)methanol

SMILES c1cc(ccc1CO)[N+](=O)[O-]

Canonical_SMILES OCc1ccc(cc1)[N](=O)O

InChI 1/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

InChI_3D 1S/C7H8NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,11,9,10/E:(1,2)(3,4)(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d8;s7;s1;s2;s3;s4;s7;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI41214_t0;ChEBI41214_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41214_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41214_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41214_t0.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	JKTYGPATCNUWKN-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.5017
PSA	69.89
MR	39.8113
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.8489
PM7_Total_Energy_ev	-2023.11611
PM7_Electronic_Energy_ev	-9296.70075
PM7_Dipole_Debye	6.51043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.445
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	176.65
PM7_COSMO_Volue_cubic_ang	172.58
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	10.445
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-5.8855
PM7_Electronigativity_ev	5.8855
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	3.798564563000329
OPENEYE_Name	(4-nitrophenyl)methanol
SMILES	c1cc(ccc1CO)[N+](=O)[O-]
Canonical_SMILES	OCc1ccc(cc1)[N](=O)O
InChI	1/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
InChI_3D	1S/C7H8NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,11,9,10/E:(1,2)(3,4)(10,11)/CRV:8.5/rA:18nCCCCCCCN+O-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d8;s7;s1;s2;s3;s4;s7;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI41214_t0;ChEBI41214_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41214_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41214_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41214_t0.sdf