CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187238_t0 (2529134)

Formula C₁₄H₁₃NO₃

MW 243.26

InChIKey WICPADPFTAYYLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

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 1.89

logP 3.7127

PSA 58.89

MR 69.2555

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.31294

PM7_Total_Energy_ev -2963.66229

PM7_Electronic_Energy_ev -18358.80016

PM7_Dipole_Debye 3.225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 295.88

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 2.735906507688879

OPENEYE_Name 1-(2-nitroethyl)-3-phenoxy-benzene

SMILES c1ccc(cc1)Oc2cccc(c2)CC[N+](=O)[O-]

Canonical_SMILES O[N](=O)CCc1cccc(c1)Oc1ccccc1

InChI 1/C14H13NO3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2

InChI_3D 1S/C14H14NO3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,16,17)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18/E:(2,3)(6,7)(16,17)/CRV:15.5/rA:31nCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s13;s14;s15;d15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-4.3435,3.2681,0;-5.2102,2.7693,0;-5.2117,1.7693,0;-6.0755,3.2706,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.2274,3.3335,0;-3.7261,4.2002,0;-4.0941,2.8347,0;-4.5929,3.7015,0;

Duplicates CHEMBL5187238_t0;CHEMBL5187238_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187238_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187238_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187238_t0.sdf

Formula	C₁₄H₁₃NO₃
MW	243.26
InChIKey	WICPADPFTAYYLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
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	1.89
logP	3.7127
PSA	58.89
MR	69.2555
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.31294
PM7_Total_Energy_ev	-2963.66229
PM7_Electronic_Energy_ev	-18358.80016
PM7_Dipole_Debye	3.225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	295.88
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	2.735906507688879
OPENEYE_Name	1-(2-nitroethyl)-3-phenoxy-benzene
SMILES	c1ccc(cc1)Oc2cccc(c2)CC[N+](=O)[O-]
Canonical_SMILES	O[N](=O)CCc1cccc(c1)Oc1ccccc1
InChI	1/C14H13NO3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChI_3D	1S/C14H14NO3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,16,17)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18/E:(2,3)(6,7)(16,17)/CRV:15.5/rA:31nCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s13;s14;s15;d15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-4.3435,3.2681,0;-5.2102,2.7693,0;-5.2117,1.7693,0;-6.0755,3.2706,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.2274,3.3335,0;-3.7261,4.2002,0;-4.0941,2.8347,0;-4.5929,3.7015,0;
Duplicates	CHEMBL5187238_t0;CHEMBL5187238_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187238_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187238_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187238_t0.sdf