CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188622_t0 (2530611)

Formula C₁₄H₁₂N₂O₃

MW 256.26

InChIKey XSHQIZIUGSVBDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 3.3226

PSA 71.78

MR 71.8315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.90544

PM7_Total_Energy_ev -3135.54593

PM7_Electronic_Energy_ev -18717.62269

PM7_Dipole_Debye 6.19629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -1.513

PM7_COSMO_Area_square_ang 290.28

PM7_COSMO_Volue_cubic_ang 299.51

PM7_Electron_Affinity_ev 1.513

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.5605

PM7_Electronigativity_ev 5.5605

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.8195380172946263

OPENEYE_Name 2-[[3-[(~{E})-2-nitrovinyl]phenoxy]methyl]pyridine

SMILES c1ccnc(c1)COc2cccc(c2)C=C[N+](=O)[O-]

Canonical_SMILES O[N](=O)/C=C/c1cccc(c1)OCc1ccccn1

InChI 1/C14H12N2O3/c17-16(18)9-7-12-4-3-6-14(10-12)19-11-13-5-1-2-8-15-13/h1-10H,11H2

InChI_3D 1S/C14H13N2O3/c17-16(18)9-7-12-4-3-6-14(10-12)19-11-13-5-1-2-8-15-13/h1-10H,11H2,(H,17,18)/b9-7+

AuxInfo 1/0/N:1,3,2,4,6,5,12,8,13,7,14,9,11,10,15,16,17,18,19/E:(17,18)/CRV:16.5/rA:31nCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;w12;s11;d8s11;s13;s16;d16;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;/rC:;4.339,.4847,0;-.8675,.4975,0;5.2051,.9847,0;3.47,.9899,0;.8675,.4975,0;4.3419,2.4899,0;-.8675,1.5027,0;5.211,1.9847,0;3.467,1.995,0;.8675,1.5027,0;6.0792,2.4809,0;6.0836,3.4809,0;1.735,2.0001,0;0,2.0104,0;6.9518,3.9771,0;6.9562,4.9771,0;7.8156,3.4733,0;2.6025,2.4976,0;0,-.5,0;4.3383,-.0153,0;-1.3001,.2469,0;5.6374,.7334,0;3.037,.7399,0;1.3001,.2469,0;4.3449,2.9899,0;-1.3012,1.7514,0;6.5111,2.229,0;5.6517,3.7328,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates CHEMBL5188622_t0;CHEMBL5188622_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188622_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188622_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188622_t0.sdf

Formula	C₁₄H₁₂N₂O₃
MW	256.26
InChIKey	XSHQIZIUGSVBDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	3.3226
PSA	71.78
MR	71.8315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.90544
PM7_Total_Energy_ev	-3135.54593
PM7_Electronic_Energy_ev	-18717.62269
PM7_Dipole_Debye	6.19629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-1.513
PM7_COSMO_Area_square_ang	290.28
PM7_COSMO_Volue_cubic_ang	299.51
PM7_Electron_Affinity_ev	1.513
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.5605
PM7_Electronigativity_ev	5.5605
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.8195380172946263
OPENEYE_Name	2-[[3-[(~{E})-2-nitrovinyl]phenoxy]methyl]pyridine
SMILES	c1ccnc(c1)COc2cccc(c2)C=C[N+](=O)[O-]
Canonical_SMILES	O[N](=O)/C=C/c1cccc(c1)OCc1ccccn1
InChI	1/C14H12N2O3/c17-16(18)9-7-12-4-3-6-14(10-12)19-11-13-5-1-2-8-15-13/h1-10H,11H2
InChI_3D	1S/C14H13N2O3/c17-16(18)9-7-12-4-3-6-14(10-12)19-11-13-5-1-2-8-15-13/h1-10H,11H2,(H,17,18)/b9-7+
AuxInfo	1/0/N:1,3,2,4,6,5,12,8,13,7,14,9,11,10,15,16,17,18,19/E:(17,18)/CRV:16.5/rA:31nCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;w12;s11;d8s11;s13;s16;d16;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;/rC:;4.339,.4847,0;-.8675,.4975,0;5.2051,.9847,0;3.47,.9899,0;.8675,.4975,0;4.3419,2.4899,0;-.8675,1.5027,0;5.211,1.9847,0;3.467,1.995,0;.8675,1.5027,0;6.0792,2.4809,0;6.0836,3.4809,0;1.735,2.0001,0;0,2.0104,0;6.9518,3.9771,0;6.9562,4.9771,0;7.8156,3.4733,0;2.6025,2.4976,0;0,-.5,0;4.3383,-.0153,0;-1.3001,.2469,0;5.6374,.7334,0;3.037,.7399,0;1.3001,.2469,0;4.3449,2.9899,0;-1.3012,1.7514,0;6.5111,2.229,0;5.6517,3.7328,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	CHEMBL5188622_t0;CHEMBL5188622_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188622_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188622_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188622_t0.sdf