CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186211 (2528041)

Formula C₂₃H₂₀N₂O₄

MW 388.42

InChIKey QMXJJFNTGSBXQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.5424

PSA 68.73

MR 112.23

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.81724

PM7_Total_Energy_ev -4646.77023

PM7_Electronic_Energy_ev -37217.41646

PM7_Dipole_Debye 7.63884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 392.02

PM7_COSMO_Volue_cubic_ang 462.45

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.548855915164094

OPENEYE_Name 5-[4-[(3-methoxyphenyl)methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]pyridine-2-carbaldehyde

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

Canonical_SMILES COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1ccc(nc1)C=O

InChI 1/C23H20N2O4/c1-28-20-4-2-3-16(11-20)14-25-9-10-29-22-12-17(6-8-21(22)23(25)27)18-5-7-19(15-26)24-13-18/h2-8,11-13,15H,9-10,14H2,1H3

InChI_3D 1S/C23H20N2O4/c1-28-20-4-2-3-16(11-20)14-25-9-10-29-22-12-17(6-8-21(22)23(25)27)18-5-7-19(15-26)24-13-18/h2-8,11-13,15H,9-10,14H2,1H3

AuxInfo 1/0/N:22,1,5,6,3,2,7,4,20,21,9,8,10,23,19,14,11,12,17,16,13,15,18,24,25,27,26,29,28/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;;s2d8;s3d10s11;s4;s5d9;s8d13;d6s9;s7;s13;s17;;s20;;s14;s10d17;s18s20s23;d18;d19;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;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;7.419,-2.5211,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6839,-2.5265,0;.4384,.9159,0;1.654,2.1161,0;7.4191,-3.5211,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.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;7.8519,-2.271,0;-.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;.2046,2.0092,0;-.5765,1.3849,0;

Duplicates CHEMBL5186211

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186211.sdf

Formula	C₂₃H₂₀N₂O₄
MW	388.42
InChIKey	QMXJJFNTGSBXQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.5424
PSA	68.73
MR	112.23
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.81724
PM7_Total_Energy_ev	-4646.77023
PM7_Electronic_Energy_ev	-37217.41646
PM7_Dipole_Debye	7.63884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	392.02
PM7_COSMO_Volue_cubic_ang	462.45
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.548855915164094
OPENEYE_Name	5-[4-[(3-methoxyphenyl)methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]pyridine-2-carbaldehyde
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4ccc(nc4)C=O
Canonical_SMILES	COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1ccc(nc1)C=O
InChI	1/C23H20N2O4/c1-28-20-4-2-3-16(11-20)14-25-9-10-29-22-12-17(6-8-21(22)23(25)27)18-5-7-19(15-26)24-13-18/h2-8,11-13,15H,9-10,14H2,1H3
InChI_3D	1S/C23H20N2O4/c1-28-20-4-2-3-16(11-20)14-25-9-10-29-22-12-17(6-8-21(22)23(25)27)18-5-7-19(15-26)24-13-18/h2-8,11-13,15H,9-10,14H2,1H3
AuxInfo	1/0/N:22,1,5,6,3,2,7,4,20,21,9,8,10,23,19,14,11,12,17,16,13,15,18,24,25,27,26,29,28/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;;s2d8;s3d10s11;s4;s5d9;s8d13;d6s9;s7;s13;s17;;s20;;s14;s10d17;s18s20s23;d18;d19;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;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;7.419,-2.5211,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6839,-2.5265,0;.4384,.9159,0;1.654,2.1161,0;7.4191,-3.5211,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.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;7.8519,-2.271,0;-.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;.2046,2.0092,0;-.5765,1.3849,0;
Duplicates	CHEMBL5186211
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186211.sdf