CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197129 (2539981)

Formula C₂₃H₂₂N₂O₄

MW 390.44

InChIKey MAGBEBFIMOHBKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.7385

PSA 60.89

MR 113.335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.57303

PM7_Total_Energy_ev -4674.27552

PM7_Electronic_Energy_ev -38017.60737

PM7_Dipole_Debye 4.10654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 396.76

PM7_COSMO_Volue_cubic_ang 467.24

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.908132538526878

OPENEYE_Name 4-[(3-methoxyphenyl)methyl]-8-(6-methoxy-3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4ccc(nc4)OC

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)OCCN(C2=O)Cc1cccc(c1)OC

InChI 1/C23H22N2O4/c1-27-19-5-3-4-16(12-19)15-25-10-11-29-21-13-17(6-8-20(21)23(25)26)18-7-9-22(28-2)24-14-18/h3-9,12-14H,10-11,15H2,1-2H3

InChI_3D 1S/C23H22N2O4/c1-27-19-5-3-4-16(12-19)15-25-10-11-29-21-13-17(6-8-20(21)23(25)26)18-7-9-22(28-2)24-14-18/h3-9,12-14H,10-11,15H2,1-2H3

AuxInfo 1/0/N:21,22,1,5,6,2,3,4,7,19,20,9,8,10,23,14,11,12,16,13,15,17,18,24,25,26,28,29,27/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;;s2d8;s3d10s11;s4;s5d9;s8d13;d6s9;s7;s13;;s19;;;s14;s10d17;s18s19s23;d18;s15s20;s16s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-1.0683,4.1939,0;3.9596,.4979,0;5.6895,-.5161,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;6.5556,-1.016,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8178,-2.0164,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.5528,-2.0212,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;7.4191,-3.5211,0;-.1859,1.6971,0;5.6839,-2.5265,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;7.419,-2.5211,0;-.8847,4.659,0;4.3936,.7462,0;5.6909,-.0161,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;6.9889,-.7666,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.3834,-2.264,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;6.9191,-3.5212,0;7.9191,-3.521,0;7.4192,-4.0211,0;.2046,2.0092,0;-.5765,1.3849,0;

Duplicates CHEMBL5197129

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197129.sdf

Formula	C₂₃H₂₂N₂O₄
MW	390.44
InChIKey	MAGBEBFIMOHBKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.7385
PSA	60.89
MR	113.335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.57303
PM7_Total_Energy_ev	-4674.27552
PM7_Electronic_Energy_ev	-38017.60737
PM7_Dipole_Debye	4.10654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	396.76
PM7_COSMO_Volue_cubic_ang	467.24
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.908132538526878
OPENEYE_Name	4-[(3-methoxyphenyl)methyl]-8-(6-methoxy-3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4ccc(nc4)OC
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)OCCN(C2=O)Cc1cccc(c1)OC
InChI	1/C23H22N2O4/c1-27-19-5-3-4-16(12-19)15-25-10-11-29-21-13-17(6-8-20(21)23(25)26)18-7-9-22(28-2)24-14-18/h3-9,12-14H,10-11,15H2,1-2H3
InChI_3D	1S/C23H22N2O4/c1-27-19-5-3-4-16(12-19)15-25-10-11-29-21-13-17(6-8-20(21)23(25)26)18-7-9-22(28-2)24-14-18/h3-9,12-14H,10-11,15H2,1-2H3
AuxInfo	1/0/N:21,22,1,5,6,2,3,4,7,19,20,9,8,10,23,14,11,12,16,13,15,17,18,24,25,26,28,29,27/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;;s2d8;s3d10s11;s4;s5d9;s8d13;d6s9;s7;s13;;s19;;;s14;s10d17;s18s19s23;d18;s15s20;s16s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-1.0683,4.1939,0;3.9596,.4979,0;5.6895,-.5161,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;6.5556,-1.016,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8178,-2.0164,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.5528,-2.0212,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;7.4191,-3.5211,0;-.1859,1.6971,0;5.6839,-2.5265,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;7.419,-2.5211,0;-.8847,4.659,0;4.3936,.7462,0;5.6909,-.0161,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;6.9889,-.7666,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.3834,-2.264,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;6.9191,-3.5212,0;7.9191,-3.521,0;7.4192,-4.0211,0;.2046,2.0092,0;-.5765,1.3849,0;
Duplicates	CHEMBL5197129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197129.sdf