CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI377106_t0 (108729)

Formula C₁₄H₁₁NO₂

MW 225.25

InChIKey ZISCOWXWCHUSMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.1798

PSA 49.66

MR 69.0535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.21847

PM7_Total_Energy_ev -2641.04997

PM7_Electronic_Energy_ev -15217.90835

PM7_Dipole_Debye 6.00372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 261.94

PM7_COSMO_Volue_cubic_ang 270.76

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.7590626861966236

OPENEYE_Name 1-nitro-4-[(~{E})-styryl]benzene

SMILES c1ccc(cc1)C=Cc2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)/C=C/c1ccccc1

InChI 1/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H

InChI_3D 1S/C14H12NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,(H,16,17)/b7-6+

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16,17/E:(2,3)(4,5)(8,9)(10,11)(16,17)/CRV:15.5/rA:28nCCCCCCCCCCCCCCN+O-OHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;s12;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-.866,7.5208,0;-1.7321,8.0208,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;

Duplicates ChEBI377106_t0;ChEBI377106_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000377000-0000377249/ChEBI377106_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000377000-0000377249/ChEBI377106_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000377000-0000377249/ChEBI377106_t0.sdf

Formula	C₁₄H₁₁NO₂
MW	225.25
InChIKey	ZISCOWXWCHUSMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.1798
PSA	49.66
MR	69.0535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.21847
PM7_Total_Energy_ev	-2641.04997
PM7_Electronic_Energy_ev	-15217.90835
PM7_Dipole_Debye	6.00372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	261.94
PM7_COSMO_Volue_cubic_ang	270.76
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.7590626861966236
OPENEYE_Name	1-nitro-4-[(~{E})-styryl]benzene
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)/C=C/c1ccccc1
InChI	1/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H
InChI_3D	1S/C14H12NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,(H,16,17)/b7-6+
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16,17/E:(2,3)(4,5)(8,9)(10,11)(16,17)/CRV:15.5/rA:28nCCCCCCCCCCCCCCN+O-OHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;s12;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-.866,7.5208,0;-1.7321,8.0208,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;
Duplicates	ChEBI377106_t0;ChEBI377106_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000377000-0000377249/ChEBI377106_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000377000-0000377249/ChEBI377106_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000377000-0000377249/ChEBI377106_t0.sdf