CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34006_t0 (10598)

Formula C₁₅H₁₃NO₃

MW 255.27

InChIKey PDFBJCRLHMEJQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

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 2.72

logP 4.1884

PSA 58.89

MR 75.5455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.27507

PM7_Total_Energy_ev -3085.97489

PM7_Electronic_Energy_ev -18492.00921

PM7_Dipole_Debye 7.02895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 291.24

PM7_COSMO_Volue_cubic_ang 302.86

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.5838246991104135

OPENEYE_Name 1-[(~{E})-2-(4-methoxyphenyl)vinyl]-4-nitro-benzene

SMILES c1cc(ccc1C=Cc2ccc(cc2)OC)[N+](=O)[O-]

Canonical_SMILES COc1ccc(cc1)/C=C/c1ccc(cc1)[N](=O)O

InChI 1/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3

InChI_3D 1S/C15H14NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3,(H,17,18)/b3-2+

AuxInfo 1/0/N:15,13,14,1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,19/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:16.5/rA:32nCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;s11;s16;d16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-2.9975,0;1.7335,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.0027,0;1.7335,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;0,-6.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-2.7469,0;2.1662,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-4.2514,0;2.1673,-4.2514,0;-.433,-1.25,0;1.299,-1.25,0;-.25,-5.5774,0;.25,-6.4434,0;-.433,-6.2604,0;

Duplicates ChEBI34006_t0;ChEBI34006_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34006_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34006_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34006_t0.sdf

Formula	C₁₅H₁₃NO₃
MW	255.27
InChIKey	PDFBJCRLHMEJQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
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	2.72
logP	4.1884
PSA	58.89
MR	75.5455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.27507
PM7_Total_Energy_ev	-3085.97489
PM7_Electronic_Energy_ev	-18492.00921
PM7_Dipole_Debye	7.02895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	291.24
PM7_COSMO_Volue_cubic_ang	302.86
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.5838246991104135
OPENEYE_Name	1-[(~{E})-2-(4-methoxyphenyl)vinyl]-4-nitro-benzene
SMILES	c1cc(ccc1C=Cc2ccc(cc2)OC)[N+](=O)[O-]
Canonical_SMILES	COc1ccc(cc1)/C=C/c1ccc(cc1)[N](=O)O
InChI	1/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3
InChI_3D	1S/C15H14NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3,(H,17,18)/b3-2+
AuxInfo	1/0/N:15,13,14,1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,19/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:16.5/rA:32nCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;s11;s16;d16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-2.9975,0;1.7335,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.0027,0;1.7335,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;0,-6.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-2.7469,0;2.1662,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-4.2514,0;2.1673,-4.2514,0;-.433,-1.25,0;1.299,-1.25,0;-.25,-5.5774,0;.25,-6.4434,0;-.433,-6.2604,0;
Duplicates	ChEBI34006_t0;ChEBI34006_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34006_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34006_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34006_t0.sdf