CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192121_t1 (2534487)

Formula C₂₀H₁₉NO₆S

MW 401.43

InChIKey JFZCICPTCARRCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.4871

PSA 107.89

MR 104.845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.08931

PM7_Total_Energy_ev -4846.3568

PM7_Electronic_Energy_ev -38555.39389

PM7_Dipole_Debye 7.34957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 383.56

PM7_COSMO_Volue_cubic_ang 448.39

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 7.717

PM7_Global_Hardness_ev 3.8585

PM7_Global_Softness_ev 0.25916807049371515

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -0.964625

PM7_Electrophilicity_ev 3.6050732473759233

OPENEYE_Name methyl 1-[(4-methylsulfonylphenyl)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)S(=O)(=O)C)CC1

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

InChI 1/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3,5,7-11H,4,6,12H2,1-2H3

InChI_3D 1S/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3,5,7-11H,4,6,12H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,6,4,5,7,8,17,20,10,12,9,14,11,15,13,16,21,22,26,23,24,25,27,28/E:(7,8)(9,10)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s2;d4;s5;s3;s4d5;s6d9;s7d8;s9;s13;;s14;d14s15;;;s10;s11s15s20;d15;d16;;;d13;s16s18;s12s19d24d25;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;2.9504,7.7288,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.751,6.9795,0;3.6997,6.5294,0;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;2.4632,7.8413,0;3.4376,7.6163,0;3.0629,8.216,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5192121_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t1.sdf

Formula	C₂₀H₁₉NO₆S
MW	401.43
InChIKey	JFZCICPTCARRCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.4871
PSA	107.89
MR	104.845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.08931
PM7_Total_Energy_ev	-4846.3568
PM7_Electronic_Energy_ev	-38555.39389
PM7_Dipole_Debye	7.34957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	383.56
PM7_COSMO_Volue_cubic_ang	448.39
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	7.717
PM7_Global_Hardness_ev	3.8585
PM7_Global_Softness_ev	0.25916807049371515
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-0.964625
PM7_Electrophilicity_ev	3.6050732473759233
OPENEYE_Name	methyl 1-[(4-methylsulfonylphenyl)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)S(=O)(=O)C)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3,5,7-11H,4,6,12H2,1-2H3
InChI_3D	1S/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3,5,7-11H,4,6,12H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,6,4,5,7,8,17,20,10,12,9,14,11,15,13,16,21,22,26,23,24,25,27,28/E:(7,8)(9,10)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s2;d4;s5;s3;s4d5;s6d9;s7d8;s9;s13;;s14;d14s15;;;s10;s11s15s20;d15;d16;;;d13;s16s18;s12s19d24d25;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;2.9504,7.7288,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.751,6.9795,0;3.6997,6.5294,0;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;2.4632,7.8413,0;3.4376,7.6163,0;3.0629,8.216,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5192121_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t1.sdf