CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106245_t0 (6564)

Formula C₈H₈N₂O₃

MW 180.16

InChIKey RYPZNGZAKWLSSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 2.6951

PSA 84.91

MR 48.9129

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.07122

PM7_Total_Energy_ev -2344.85768

PM7_Electronic_Energy_ev -11915.08029

PM7_Dipole_Debye 5.03074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 205.43

PM7_COSMO_Volue_cubic_ang 205.56

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -5.299

PM7_Electronigativity_ev 5.299

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.626892405063291

OPENEYE_Name 5-nitro-2-vinyloxy-aniline

SMILES c1cc(c(cc1[N+](=O)[O-])N)OC=C

Canonical_SMILES C=COc1ccc(cc1N)[N](=O)O

InChI 1/C8H8N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h2-5H,1,9H2

InChI_3D 1S/C8H9N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h2-5H,1,9H2,(H,11,12)

AuxInfo 1/0/N:7,8,1,2,3,5,4,6,9,10,11,12,13/E:(11,12)/CRV:10.5/rA:21nCCCCCCCCNN+O-OOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s4;s5;s10;d10;s6s8;s1;s2;s3;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL106245_t0;CHEMBL106245_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106245_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106245_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106245_t0.sdf

Formula	C₈H₈N₂O₃
MW	180.16
InChIKey	RYPZNGZAKWLSSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	2.6951
PSA	84.91
MR	48.9129
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.07122
PM7_Total_Energy_ev	-2344.85768
PM7_Electronic_Energy_ev	-11915.08029
PM7_Dipole_Debye	5.03074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	205.43
PM7_COSMO_Volue_cubic_ang	205.56
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-5.299
PM7_Electronigativity_ev	5.299
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.626892405063291
OPENEYE_Name	5-nitro-2-vinyloxy-aniline
SMILES	c1cc(c(cc1[N+](=O)[O-])N)OC=C
Canonical_SMILES	C=COc1ccc(cc1N)[N](=O)O
InChI	1/C8H8N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h2-5H,1,9H2
InChI_3D	1S/C8H9N2O3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h2-5H,1,9H2,(H,11,12)
AuxInfo	1/0/N:7,8,1,2,3,5,4,6,9,10,11,12,13/E:(11,12)/CRV:10.5/rA:21nCCCCCCCCNN+O-OOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s4;s5;s10;d10;s6s8;s1;s2;s3;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL106245_t0;CHEMBL106245_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106245_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106245_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106245_t0.sdf