CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190864 (2533125)

Formula C₂₂H₂₁N₃O₄

MW 391.43

InChIKey JOJYVTSENWFMFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.1335

PSA 73.78

MR 111.13

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.38142

PM7_Total_Energy_ev -4723.81911

PM7_Electronic_Energy_ev -38120.76265

PM7_Dipole_Debye 5.10804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 393.36

PM7_COSMO_Volue_cubic_ang 462.3

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.15916908197537

OPENEYE_Name 4-[(3-methoxyphenyl)methyl]-8-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cnc(nc4)OC

Canonical_SMILES COc1ncc(cn1)c1ccc2c(c1)OCCN(C2=O)Cc1cccc(c1)OC

InChI 1/C22H21N3O4/c1-27-18-5-3-4-15(10-18)14-25-8-9-29-20-11-16(6-7-19(20)21(25)26)17-12-23-22(28-2)24-13-17/h3-7,10-13H,8-9,14H2,1-2H3

InChI_3D 1S/C22H21N3O4/c1-27-18-5-3-4-15(10-18)14-25-8-9-29-20-11-16(6-7-19(20)21(25)26)17-12-23-22(28-2)24-13-17/h3-7,10-13H,8-9,14H2,1-2H3

AuxInfo 1/0/N:20,21,1,4,5,2,3,18,19,7,6,8,9,22,13,10,11,15,12,14,17,16,23,24,25,26,28,29,27/E:(12,13)(23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d6;d8s9s10;s3;s4d7;s6d12;d5s7;;s12;;s18;;;s13;s8d16;d9s16;s17s18s22;d17;s14s19;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.6939,-.5136,0;4.8178,-2.0112,0;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,-2.0208,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;8.2848,-2.0355,0;-.1859,1.6971,0;6.5643,-1.0159,0;5.6796,-2.5185,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;7.4146,-2.5281,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6952,-.0136,0;4.3834,-2.2588,0;-.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;8.0385,-1.6004,0;8.5311,-2.4706,0;8.7199,-1.7892,0;.2046,2.0092,0;-.5765,1.3849,0;

Duplicates CHEMBL5190864

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190864.sdf

Formula	C₂₂H₂₁N₃O₄
MW	391.43
InChIKey	JOJYVTSENWFMFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.1335
PSA	73.78
MR	111.13
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.38142
PM7_Total_Energy_ev	-4723.81911
PM7_Electronic_Energy_ev	-38120.76265
PM7_Dipole_Debye	5.10804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	393.36
PM7_COSMO_Volue_cubic_ang	462.3
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.15916908197537
OPENEYE_Name	4-[(3-methoxyphenyl)methyl]-8-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cnc(nc4)OC
Canonical_SMILES	COc1ncc(cn1)c1ccc2c(c1)OCCN(C2=O)Cc1cccc(c1)OC
InChI	1/C22H21N3O4/c1-27-18-5-3-4-15(10-18)14-25-8-9-29-20-11-16(6-7-19(20)21(25)26)17-12-23-22(28-2)24-13-17/h3-7,10-13H,8-9,14H2,1-2H3
InChI_3D	1S/C22H21N3O4/c1-27-18-5-3-4-15(10-18)14-25-8-9-29-20-11-16(6-7-19(20)21(25)26)17-12-23-22(28-2)24-13-17/h3-7,10-13H,8-9,14H2,1-2H3
AuxInfo	1/0/N:20,21,1,4,5,2,3,18,19,7,6,8,9,22,13,10,11,15,12,14,17,16,23,24,25,26,28,29,27/E:(12,13)(23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d6;d8s9s10;s3;s4d7;s6d12;d5s7;;s12;;s18;;;s13;s8d16;d9s16;s17s18s22;d17;s14s19;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;3.0837,-1.0052,0;-1.8043,2.3287,0;5.6939,-.5136,0;4.8178,-2.0112,0;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,-2.0208,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;8.2848,-2.0355,0;-.1859,1.6971,0;6.5643,-1.0159,0;5.6796,-2.5185,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;7.4146,-2.5281,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;3.0816,-1.5052,0;-1.9858,1.8628,0;5.6952,-.0136,0;4.3834,-2.2588,0;-.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;8.0385,-1.6004,0;8.5311,-2.4706,0;8.7199,-1.7892,0;.2046,2.0092,0;-.5765,1.3849,0;
Duplicates	CHEMBL5190864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190864.sdf