CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188785_t0 (2530780)

Formula C₁₈H₁₈N₂O₅

MW 342.35

InChIKey ANRXXDBOJPXMLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.8894

PSA 98.08

MR 92.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.20695

PM7_Total_Energy_ev -4298.93363

PM7_Electronic_Energy_ev -28945.14537

PM7_Dipole_Debye 5.36098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev -1.565

PM7_COSMO_Area_square_ang 383.42

PM7_COSMO_Volue_cubic_ang 398.95

PM7_Electron_Affinity_ev 1.565

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.6305

PM7_Electronigativity_ev 5.6305

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.8989706370680115

OPENEYE_Name propyl 6-[[3-[(~{E})-2-nitrovinyl]phenoxy]methyl]pyridine-3-carboxylate

SMILES c1cc(cc(c1)OCc2ccc(cn2)C(=O)OCCC)C=C[N+](=O)[O-]

Canonical_SMILES CCCOC(=O)c1ccc(nc1)COc1cccc(c1)/C=C/[N](=O)O

InChI 1/C18H18N2O5/c1-2-10-24-18(21)15-6-7-16(19-12-15)13-25-17-5-3-4-14(11-17)8-9-20(22)23/h3-9,11-12H,2,10,13H2,1H3

InChI_3D 1S/C18H19N2O5/c1-2-10-24-18(21)15-6-7-16(19-12-15)13-25-17-5-3-4-14(11-17)8-9-20(22)23/h3-9,11-12H,2,10,13H2,1H3,(H,22,23)/b9-8+

AuxInfo 1/0/N:15,17,1,2,4,3,5,12,13,18,6,7,16,8,9,11,10,14,19,20,22,21,23,25,24/E:(22,23)/CRV:20.5/rA:43nCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s8;w12;s9;;s11;s15;s17;s7d11;s13;s20;d14;d20;s10s16;s14s18;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-1.7424,5.013,0;-2.6114,5.508,0;;-1.7394,4.0078,0;-.8675,.4975,0;-3.4744,4.0027,0;.8675,1.5027,0;-3.4774,5.0079,0;.8675,.4975,0;-2.6054,3.4976,0;-.8675,1.5027,0;-4.3442,5.5066,0;-5.2095,5.0053,0;2.3818,-.3797,0;3.2529,3.119,0;-1.735,2.0001,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;-6.0762,5.504,0;-6.9415,5.0027,0;2.3803,-1.3797,0;-6.0777,6.504,0;-2.6025,2.4976,0;3.2485,.119,0;-1.3105,5.2649,0;-2.6129,6.008,0;0,-.5,0;-1.305,3.7604,0;-1.3001,.2469,0;-3.9075,3.7527,0;1.3012,1.7514,0;-4.3449,6.0066,0;-5.2087,4.5053,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.7514,2.1198,0;3.7514,2.1183,0;2.75,1.1198,0;3.75,1.1183,0;

Duplicates CHEMBL5188785_t0;CHEMBL5188785_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188785_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188785_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188785_t0.sdf

Formula	C₁₈H₁₈N₂O₅
MW	342.35
InChIKey	ANRXXDBOJPXMLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.8894
PSA	98.08
MR	92.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.20695
PM7_Total_Energy_ev	-4298.93363
PM7_Electronic_Energy_ev	-28945.14537
PM7_Dipole_Debye	5.36098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	-1.565
PM7_COSMO_Area_square_ang	383.42
PM7_COSMO_Volue_cubic_ang	398.95
PM7_Electron_Affinity_ev	1.565
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.6305
PM7_Electronigativity_ev	5.6305
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.8989706370680115
OPENEYE_Name	propyl 6-[[3-[(~{E})-2-nitrovinyl]phenoxy]methyl]pyridine-3-carboxylate
SMILES	c1cc(cc(c1)OCc2ccc(cn2)C(=O)OCCC)C=C[N+](=O)[O-]
Canonical_SMILES	CCCOC(=O)c1ccc(nc1)COc1cccc(c1)/C=C/[N](=O)O
InChI	1/C18H18N2O5/c1-2-10-24-18(21)15-6-7-16(19-12-15)13-25-17-5-3-4-14(11-17)8-9-20(22)23/h3-9,11-12H,2,10,13H2,1H3
InChI_3D	1S/C18H19N2O5/c1-2-10-24-18(21)15-6-7-16(19-12-15)13-25-17-5-3-4-14(11-17)8-9-20(22)23/h3-9,11-12H,2,10,13H2,1H3,(H,22,23)/b9-8+
AuxInfo	1/0/N:15,17,1,2,4,3,5,12,13,18,6,7,16,8,9,11,10,14,19,20,22,21,23,25,24/E:(22,23)/CRV:20.5/rA:43nCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s8;w12;s9;;s11;s15;s17;s7d11;s13;s20;d14;d20;s10s16;s14s18;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-1.7424,5.013,0;-2.6114,5.508,0;;-1.7394,4.0078,0;-.8675,.4975,0;-3.4744,4.0027,0;.8675,1.5027,0;-3.4774,5.0079,0;.8675,.4975,0;-2.6054,3.4976,0;-.8675,1.5027,0;-4.3442,5.5066,0;-5.2095,5.0053,0;2.3818,-.3797,0;3.2529,3.119,0;-1.735,2.0001,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;-6.0762,5.504,0;-6.9415,5.0027,0;2.3803,-1.3797,0;-6.0777,6.504,0;-2.6025,2.4976,0;3.2485,.119,0;-1.3105,5.2649,0;-2.6129,6.008,0;0,-.5,0;-1.305,3.7604,0;-1.3001,.2469,0;-3.9075,3.7527,0;1.3012,1.7514,0;-4.3449,6.0066,0;-5.2087,4.5053,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.7514,2.1198,0;3.7514,2.1183,0;2.75,1.1198,0;3.75,1.1183,0;
Duplicates	CHEMBL5188785_t0;CHEMBL5188785_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188785_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188785_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188785_t0.sdf