CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183338_t0 (98154)

Formula C₁₅H₁₀N₂O₃

MW 266.26

InChIKey MFJSKNULIOHTJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.4469

PSA 82.25

MR 77.3375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.8335

PM7_Total_Energy_ev -3230.22932

PM7_Electronic_Energy_ev -19716.58681

PM7_Dipole_Debye 6.9688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 296.89

PM7_COSMO_Volue_cubic_ang 308.8

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.4585

PM7_Electronigativity_ev 5.4585

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.730464786528108

OPENEYE_Name 2-[(~{E})-(3-ethynylphenyl)iminomethyl]-4-nitro-phenol

SMILES C#Cc1cccc(c1)N=Cc2cc(ccc2O)[N+](=O)[O-]

Canonical_SMILES C#Cc1cccc(c1)/N=C/c1cc(ccc1O)[N](=O)O

InChI 1/C15H10N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-9-14(17(19)20)6-7-15(12)18/h1,3-10,18H

InChI_3D 1S/C15H11N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-9-14(17(19)20)6-7-15(12)18/h1,3-10,18H,(H,19,20)/b16-10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,15,10,11,12,13,14,16,17,20,18,19/E:(19,20)/CRV:17.5/rA:30nCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHH/rB:t1;;d3;s3;;d6;;;s2s4d8;s9;d5s8;s6d9;s7d11;s11;s12w15;s13;s17;d17;s14;s1;s3;s4;s5;s6;s7;s8;s9;s15;s20;/rC:2.5981,-.505,0;1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;-.875,6.5155,0;-.003,6.0155,0;.8675,1.5027,0;-1.738,5.0104,0;.8675,.4975,0;-.866,4.5104,0;0,2.0104,0;-1.7381,6.0105,0;.0059,5.0104,0;-.866,3.5104,0;0,3.0104,0;-2.6056,6.5079,0;-3.4701,6.0053,0;-2.6085,7.5079,0;.8734,4.513,0;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.8772,7.0155,0;.4286,6.2681,0;1.3012,1.7514,0;-2.1707,4.7598,0;-1.299,3.2604,0;1.3057,4.7642,0;

Duplicates ChEBI183338_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183338_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183338_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183338_t0.sdf

Formula	C₁₅H₁₀N₂O₃
MW	266.26
InChIKey	MFJSKNULIOHTJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.4469
PSA	82.25
MR	77.3375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.8335
PM7_Total_Energy_ev	-3230.22932
PM7_Electronic_Energy_ev	-19716.58681
PM7_Dipole_Debye	6.9688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	296.89
PM7_COSMO_Volue_cubic_ang	308.8
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.4585
PM7_Electronigativity_ev	5.4585
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.730464786528108
OPENEYE_Name	2-[(~{E})-(3-ethynylphenyl)iminomethyl]-4-nitro-phenol
SMILES	C#Cc1cccc(c1)N=Cc2cc(ccc2O)[N+](=O)[O-]
Canonical_SMILES	C#Cc1cccc(c1)/N=C/c1cc(ccc1O)[N](=O)O
InChI	1/C15H10N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-9-14(17(19)20)6-7-15(12)18/h1,3-10,18H
InChI_3D	1S/C15H11N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-9-14(17(19)20)6-7-15(12)18/h1,3-10,18H,(H,19,20)/b16-10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,15,10,11,12,13,14,16,17,20,18,19/E:(19,20)/CRV:17.5/rA:30nCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHH/rB:t1;;d3;s3;;d6;;;s2s4d8;s9;d5s8;s6d9;s7d11;s11;s12w15;s13;s17;d17;s14;s1;s3;s4;s5;s6;s7;s8;s9;s15;s20;/rC:2.5981,-.505,0;1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;-.875,6.5155,0;-.003,6.0155,0;.8675,1.5027,0;-1.738,5.0104,0;.8675,.4975,0;-.866,4.5104,0;0,2.0104,0;-1.7381,6.0105,0;.0059,5.0104,0;-.866,3.5104,0;0,3.0104,0;-2.6056,6.5079,0;-3.4701,6.0053,0;-2.6085,7.5079,0;.8734,4.513,0;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.8772,7.0155,0;.4286,6.2681,0;1.3012,1.7514,0;-2.1707,4.7598,0;-1.299,3.2604,0;1.3057,4.7642,0;
Duplicates	ChEBI183338_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183338_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183338_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183338_t0.sdf