CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193938_t1 (2536499)

Formula C₁₈H₁₆N₂O₄

MW 324.34

InChIKey QXNFIMBCFZYTEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.3978

PSA 78.26

MR 89.5455

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.1601

PM7_Total_Energy_ev -3978.78659

PM7_Electronic_Energy_ev -29911.42331

PM7_Dipole_Debye 3.74051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 325.51

PM7_COSMO_Volue_cubic_ang 376.81

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 3.435604275286757

OPENEYE_Name methyl 2,5-dioxo-1-(3-pyridylmethyl)-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3cccnc3)CC1

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1cccnc1

InChI 1/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2,4-6,8-10H,3,7,11H2,1H3

InChI_3D 1S/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2,4-6,8-10H,3,7,11H2,1H3

AuxInfo 1/0/N:17,1,2,3,5,4,6,7,16,8,18,10,9,13,11,14,12,15,19,20,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s2;s3;;s4;s5d8;s6d9;s9;s12;;s13;d13s14;;s10;d7s8;s11s14s18;d14;d15;d12;s15s17;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s16;s17;s17;s17;s18;s18;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.5384,5.4798,0;3.0837,-1.0052,0;1.3176,4.5044,0;3.0895,1.006,0;2.4993,5.775,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.8228,2.8469,0;3.2393,5.0948,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;1.1717,5.8197,0;3.0816,-1.5052,0;.8396,4.3576,0;2.7682,1.3891,0;3.4119,1.3882,0;2.6096,6.2626,0;3.3739,3.7749,0;-.5,.0004,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5193938_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t1.sdf

Formula	C₁₈H₁₆N₂O₄
MW	324.34
InChIKey	QXNFIMBCFZYTEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.3978
PSA	78.26
MR	89.5455
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.1601
PM7_Total_Energy_ev	-3978.78659
PM7_Electronic_Energy_ev	-29911.42331
PM7_Dipole_Debye	3.74051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	325.51
PM7_COSMO_Volue_cubic_ang	376.81
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	3.435604275286757
OPENEYE_Name	methyl 2,5-dioxo-1-(3-pyridylmethyl)-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3cccnc3)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1cccnc1
InChI	1/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2,4-6,8-10H,3,7,11H2,1H3
InChI_3D	1S/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2,4-6,8-10H,3,7,11H2,1H3
AuxInfo	1/0/N:17,1,2,3,5,4,6,7,16,8,18,10,9,13,11,14,12,15,19,20,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s2;s3;;s4;s5d8;s6d9;s9;s12;;s13;d13s14;;s10;d7s8;s11s14s18;d14;d15;d12;s15s17;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s16;s17;s17;s17;s18;s18;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.5384,5.4798,0;3.0837,-1.0052,0;1.3176,4.5044,0;3.0895,1.006,0;2.4993,5.775,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.8228,2.8469,0;3.2393,5.0948,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;1.1717,5.8197,0;3.0816,-1.5052,0;.8396,4.3576,0;2.7682,1.3891,0;3.4119,1.3882,0;2.6096,6.2626,0;3.3739,3.7749,0;-.5,.0004,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5193938_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t1.sdf