CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189456 (2531530)

Formula C₂₆H₂₇NO₆

MW 449.5

InChIKey KFKLKLFTFYFDLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.3607

PSA 66.46

MR 128.524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.35594

PM7_Total_Energy_ev -5513.83155

PM7_Electronic_Energy_ev -47982.73194

PM7_Dipole_Debye 4.92866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 450.36

PM7_COSMO_Volue_cubic_ang 539.34

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.856609602327837

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

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C26H27NO6/c1-29-20-7-5-6-17(12-20)16-27-10-11-33-22-13-18(8-9-21(22)26(27)28)19-14-23(30-2)25(32-4)24(15-19)31-3/h5-9,12-15H,10-11,16H2,1-4H3

InChI_3D 1S/C26H27NO6/c1-29-20-7-5-6-17(12-20)16-27-10-11-33-22-13-18(8-9-21(22)26(27)28)19-14-23(30-2)25(32-4)24(15-19)31-3/h5-9,12-15H,10-11,16H2,1-4H3

AuxInfo 1/0/N:22,23,24,25,1,4,5,2,3,20,21,9,6,7,8,26,13,10,11,15,12,14,16,17,18,19,27,28,30,31,32,33,29/E:(2,3)(14,15)(23,24)(30,31)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d6;d7s8s10;s3;s4d9;s6d12;d5s9;s7;d8;d16s17;s12;;s20;;;;;s13;s19s20s26;d19;s14s21;s15s22;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/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;4.8135,-2.0112,0;5.6873,-.5124,0;-1.8043,2.3287,0;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;5.6819,-2.5175,0;6.5557,-1.0186,0;6.5574,-2.0238,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;4.8052,-4.0113,0;8.2878,-1.0208,0;7.4171,-3.5274,0;-.1859,1.6971,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;5.6747,-3.5175,0;7.4224,-.5197,0;7.4213,-2.5274,0;-.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;4.3791,-2.2588,0;5.6887,-.0124,0;-1.9858,1.8628,0;-.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;4.5583,-3.5765,0;5.052,-4.4461,0;4.3704,-4.2582,0;8.0372,-1.4535,0;8.5383,-.5881,0;8.7205,-1.2714,0;6.9171,-3.5253,0;7.9171,-3.5295,0;7.415,-4.0274,0;.2046,2.0092,0;-.5765,1.3849,0;

Duplicates CHEMBL5189456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189456.sdf

Formula	C₂₆H₂₇NO₆
MW	449.5
InChIKey	KFKLKLFTFYFDLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.3607
PSA	66.46
MR	128.524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.35594
PM7_Total_Energy_ev	-5513.83155
PM7_Electronic_Energy_ev	-47982.73194
PM7_Dipole_Debye	4.92866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	450.36
PM7_COSMO_Volue_cubic_ang	539.34
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.856609602327837
OPENEYE_Name	4-[(3-methoxyphenyl)methyl]-8-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C26H27NO6/c1-29-20-7-5-6-17(12-20)16-27-10-11-33-22-13-18(8-9-21(22)26(27)28)19-14-23(30-2)25(32-4)24(15-19)31-3/h5-9,12-15H,10-11,16H2,1-4H3
InChI_3D	1S/C26H27NO6/c1-29-20-7-5-6-17(12-20)16-27-10-11-33-22-13-18(8-9-21(22)26(27)28)19-14-23(30-2)25(32-4)24(15-19)31-3/h5-9,12-15H,10-11,16H2,1-4H3
AuxInfo	1/0/N:22,23,24,25,1,4,5,2,3,20,21,9,6,7,8,26,13,10,11,15,12,14,16,17,18,19,27,28,30,31,32,33,29/E:(2,3)(14,15)(23,24)(30,31)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d6;d7s8s10;s3;s4d9;s6d12;d5s9;s7;d8;d16s17;s12;;s20;;;;;s13;s19s20s26;d19;s14s21;s15s22;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/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;4.8135,-2.0112,0;5.6873,-.5124,0;-1.8043,2.3287,0;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;5.6819,-2.5175,0;6.5557,-1.0186,0;6.5574,-2.0238,0;1.429,1.1418,0;;.436,-.9143,0;-4.0474,3.7445,0;4.8052,-4.0113,0;8.2878,-1.0208,0;7.4171,-3.5274,0;-.1859,1.6971,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;5.6747,-3.5175,0;7.4224,-.5197,0;7.4213,-2.5274,0;-.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;4.3791,-2.2588,0;5.6887,-.0124,0;-1.9858,1.8628,0;-.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;4.5583,-3.5765,0;5.052,-4.4461,0;4.3704,-4.2582,0;8.0372,-1.4535,0;8.5383,-.5881,0;8.7205,-1.2714,0;6.9171,-3.5253,0;7.9171,-3.5295,0;7.415,-4.0274,0;.2046,2.0092,0;-.5765,1.3849,0;
Duplicates	CHEMBL5189456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189456.sdf