CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187954_t1 (2529891)

Formula C₁₉H₁₆FNO₄

MW 341.34

InChIKey QLFVVCJKJMAHAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

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 1.78

logP 2.1419

PSA 65.37

MR 91.7085

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.74758

PM7_Total_Energy_ev -4381.26217

PM7_Electronic_Energy_ev -32112.43646

PM7_Dipole_Debye 5.48165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 336.78

PM7_COSMO_Volue_cubic_ang 389.86

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.4414022673964033

OPENEYE_Name methyl 1-[(4-fluorophenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3ccc(cc3)F)CC1

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccc(cc1)F

InChI 1/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2,4,6-10H,3,5,11H2,1H3

InChI_3D 1S/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2,4,6-10H,3,5,11H2,1H3

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,8,17,19,10,12,9,14,11,15,13,16,25,20,21,23,22,24/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:s1;d1;;;s2;d4;s5;s3;s4d5;s6d9;s7d8;s9;s13;;s14;d14s15;;s10;s11s15s19;d15;d16;d13;s16s18;s12;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s17;s18;s18;s18;s19;s19;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.3146,4.5012,0;3.0051,4.1108,0;3.0895,1.006,0;1.5408,5.4806,0;3.2313,5.0902,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;2.5003,5.7801,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;2.7254,6.7544,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;.8366,4.3544,0;3.3702,3.7692,0;2.7682,1.3891,0;3.4119,1.3882,0;1.1742,5.8206,0;3.7099,5.2349,0;-.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 CHEMBL5187954_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t1.sdf

Formula	C₁₉H₁₆FNO₄
MW	341.34
InChIKey	QLFVVCJKJMAHAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
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	1.78
logP	2.1419
PSA	65.37
MR	91.7085
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.74758
PM7_Total_Energy_ev	-4381.26217
PM7_Electronic_Energy_ev	-32112.43646
PM7_Dipole_Debye	5.48165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	336.78
PM7_COSMO_Volue_cubic_ang	389.86
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.4414022673964033
OPENEYE_Name	methyl 1-[(4-fluorophenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3ccc(cc3)F)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccc(cc1)F
InChI	1/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2,4,6-10H,3,5,11H2,1H3
InChI_3D	1S/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2,4,6-10H,3,5,11H2,1H3
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,8,17,19,10,12,9,14,11,15,13,16,25,20,21,23,22,24/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:s1;d1;;;s2;d4;s5;s3;s4d5;s6d9;s7d8;s9;s13;;s14;d14s15;;s10;s11s15s19;d15;d16;d13;s16s18;s12;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s17;s18;s18;s18;s19;s19;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.3146,4.5012,0;3.0051,4.1108,0;3.0895,1.006,0;1.5408,5.4806,0;3.2313,5.0902,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;2.5003,5.7801,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;2.7254,6.7544,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;.8366,4.3544,0;3.3702,3.7692,0;2.7682,1.3891,0;3.4119,1.3882,0;1.1742,5.8206,0;3.7099,5.2349,0;-.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	CHEMBL5187954_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t1.sdf