CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190591_t0 (2532828)

Formula C₁₂H₁₅NO₃

MW 221.26

InChIKey WDDLDNOJJFVOSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 5

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 3.5275

PSA 58.89

MR 63.9705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.18318

PM7_Total_Energy_ev -2745.13849

PM7_Electronic_Energy_ev -15669.97814

PM7_Dipole_Debye 7.30718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 272.5

PM7_COSMO_Volue_cubic_ang 273.66

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.7167171764267066

OPENEYE_Name 1-butoxy-3-[(~{E})-2-nitrovinyl]benzene

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

Canonical_SMILES CCCCOc1cccc(c1)/C=C/[N](=O)O

InChI 1/C12H15NO3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3

InChI_3D 1S/C12H16NO3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3,(H,14,15)/b8-7+

AuxInfo 1/0/N:9,10,11,1,2,3,7,8,12,4,5,6,13,14,15,16/E:(14,15)/CRV:13.5/rA:31nCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s9;s10;s11;s8;s13;d13;s6s12;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/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;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL5190591_t0;CHEMBL5190591_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190591_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190591_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190591_t0.sdf

Formula	C₁₂H₁₅NO₃
MW	221.26
InChIKey	WDDLDNOJJFVOSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	5
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	3.5275
PSA	58.89
MR	63.9705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.18318
PM7_Total_Energy_ev	-2745.13849
PM7_Electronic_Energy_ev	-15669.97814
PM7_Dipole_Debye	7.30718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	272.5
PM7_COSMO_Volue_cubic_ang	273.66
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.7167171764267066
OPENEYE_Name	1-butoxy-3-[(~{E})-2-nitrovinyl]benzene
SMILES	c1cc(cc(c1)OCCCC)C=C[N+](=O)[O-]
Canonical_SMILES	CCCCOc1cccc(c1)/C=C/[N](=O)O
InChI	1/C12H15NO3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3
InChI_3D	1S/C12H16NO3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3,(H,14,15)/b8-7+
AuxInfo	1/0/N:9,10,11,1,2,3,7,8,12,4,5,6,13,14,15,16/E:(14,15)/CRV:13.5/rA:31nCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s9;s10;s11;s8;s13;d13;s6s12;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/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;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL5190591_t0;CHEMBL5190591_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190591_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190591_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190591_t0.sdf