CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193905_t1 (2536461)

Formula C₂₂H₂₃NO₄

MW 365.43

InChIKey VFGKQTGCWMMBRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

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 2.72

logP 3.1262

PSA 65.37

MR 106.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.54568

PM7_Total_Energy_ev -4379.09547

PM7_Electronic_Energy_ev -36002.23948

PM7_Dipole_Debye 4.33775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 382.21

PM7_COSMO_Volue_cubic_ang 445.56

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.2664403516799583

OPENEYE_Name methyl 1-[(4-isopropylphenyl)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)C(C)C)CC1

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

InChI 1/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4,6,8-12,14H,5,7,13H2,1-3H3

InChI_3D 1S/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4,6,8-12,14H,5,7,13H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,3,8,4,5,6,7,17,21,22,10,11,9,14,12,15,13,16,23,24,26,25,27/E:(1,2)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d4;s5;s2;s3;s4d5;s6d7;s8d9;s9;s13;;s14;d14s15;;;;s10;s11s18s19;s12s15s21;d15;d16;d13;s16s20;s1;s2;s2;s3;s4;s5;s6;s7;s8;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1458,3.7705,0;2.8363,3.38,0;1.372,4.7499,0;3.0625,4.3594,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3315,5.0493,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.5822,6.2487,0;3.5309,5.7986,0;-.4461,-3.4087,0;1.654,2.1161,0;2.5566,6.0237,0;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;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;1.0054,5.0898,0;3.5411,4.5041,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;1.4697,5.7615,0;1.6948,6.7359,0;1.0951,6.3612,0;3.6434,6.2858,0;3.4184,5.3115,0;4.0181,5.6861,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.6691,6.5108,0;

Duplicates CHEMBL5193905_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t1.sdf

Formula	C₂₂H₂₃NO₄
MW	365.43
InChIKey	VFGKQTGCWMMBRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
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	2.72
logP	3.1262
PSA	65.37
MR	106.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.54568
PM7_Total_Energy_ev	-4379.09547
PM7_Electronic_Energy_ev	-36002.23948
PM7_Dipole_Debye	4.33775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	382.21
PM7_COSMO_Volue_cubic_ang	445.56
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.2664403516799583
OPENEYE_Name	methyl 1-[(4-isopropylphenyl)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)C(C)C)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccc(cc1)C(C)C
InChI	1/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4,6,8-12,14H,5,7,13H2,1-3H3
InChI_3D	1S/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4,6,8-12,14H,5,7,13H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,3,8,4,5,6,7,17,21,22,10,11,9,14,12,15,13,16,23,24,26,25,27/E:(1,2)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d4;s5;s2;s3;s4d5;s6d7;s8d9;s9;s13;;s14;d14s15;;;;s10;s11s18s19;s12s15s21;d15;d16;d13;s16s20;s1;s2;s2;s3;s4;s5;s6;s7;s8;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1458,3.7705,0;2.8363,3.38,0;1.372,4.7499,0;3.0625,4.3594,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3315,5.0493,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.5822,6.2487,0;3.5309,5.7986,0;-.4461,-3.4087,0;1.654,2.1161,0;2.5566,6.0237,0;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;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;1.0054,5.0898,0;3.5411,4.5041,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;1.4697,5.7615,0;1.6948,6.7359,0;1.0951,6.3612,0;3.6434,6.2858,0;3.4184,5.3115,0;4.0181,5.6861,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.6691,6.5108,0;
Duplicates	CHEMBL5193905_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t1.sdf