CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197681_p7 (2540577)

Formula C₂₆H₃₇N₂O₅

MW 457.59

InChIKey GQJTYRSNWGXOIS-OOTCYMLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 1.222

PSA 72.67

MR 133.813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.20795

PM7_Total_Energy_ev -5535.63452

PM7_Electronic_Energy_ev -56824.18727

PM7_Dipole_Debye 10.88827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.116

PM7_LUMO_Energy_ev -2.789

PM7_COSMO_Area_square_ang 427.61

PM7_COSMO_Volue_cubic_ang 587.68

PM7_Electron_Affinity_ev 2.789

PM7_Ionization_Energy_ev 11.116

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -6.9525

PM7_Electronigativity_ev 6.9525

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 5.804882460670109

OPENEYE_Name (~{R})-3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1~{H}-3-benzazepin-3-yl)propyl-[(2~{R})-2-hydroxy-3-(2-methylphenoxy)propyl]-methyl-ammonium

SMILES c1ccc(c(c1)C)OCC(C[NH+](C)CCCN2C(=O)Cc3cc(c(cc3CC2)OC)OC)O

Canonical_SMILES COc1cc2CC(=O)N(CCc2cc1OC)CCC[N@H+](C[C@H](COc1ccccc1C)O)C

InChI 1/C26H36N2O5/c1-19-8-5-6-9-23(19)33-18-22(29)17-27(2)11-7-12-28-13-10-20-14-24(31-3)25(32-4)15-21(20)16-26(28)30/h5-6,8-9,14-15,22,29H,7,10-13,16-18H2,1-4H3/p+1/fC26H37N2O5/h27H/q+1

InChI_3D 1S/C26H36N2O5/c1-19-8-5-6-9-23(19)33-18-22(29)17-27(2)11-7-12-28-13-10-20-14-24(31-3)25(32-4)15-21(20)16-26(28)30/h5-6,8-9,14-15,22,29H,7,10-13,16-18H2,1-4H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:17,18,20,19,1,2,21,3,4,15,23,22,16,6,5,14,24,25,9,8,7,26,10,12,11,13,28,27,30,29,32,31,33/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;;s7s13;s8;s15;s9;;;;;s21;s21;;;s24s25;s13s16s22;s18s23s24;d13;s26;s11s19;s12s20;s10s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s28;/rC:-9.5071,-2.6002,0;-8.5071,-2.6038,0;-10.009,-1.7352,0;-8.0038,-1.7336,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;-9.5058,-.865,0;-8.5006,-.8598,0;3.9567,-.5076,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;.4384,.9159,0;-10.0077,-.0001,0;-4.0007,-.9971,0;5.6887,-.5149,0;4.8315,1.9945,0;-2,.0015,0;-1,.0007,0;-3,.0022,0;-5,.0036,0;-7,.0051,0;-6,.0044,0;;-4,.0029,0;-.1876,-1.696,0;-5.9993,1.0044,0;4.8206,-1.0112,0;4.8276,.9945,0;-8,.0058,0;-9.7574,-3.033,0;-8.258,-3.0374,0;-10.509,-1.7356,0;-7.5038,-1.7355,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-9.5752,.2508,0;-10.4401,-.2511,0;-10.2586,.4323,0;-3.5007,-.9975,0;-4.5007,-.9967,0;-4.0011,-1.4971,0;5.4406,-.0808,0;5.9369,-.949,0;6.1228,-.2667,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-1.9996,.5015,0;-2.0004,-.4985,0;-1.0004,-.4993,0;-.9996,.5007,0;-2.9996,.5022,0;-3.0004,-.4978,0;-5.0004,-.4964,0;-4.9996,.5036,0;-6.9996,.5051,0;-7.0004,-.4949,0;-6.0004,-.4956,0;-5.5661,1.254,0;-3.9996,.5029,0;

Duplicates CHEMBL5197681_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p7.sdf

Formula	C₂₆H₃₇N₂O₅
MW	457.59
InChIKey	GQJTYRSNWGXOIS-OOTCYMLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	1.222
PSA	72.67
MR	133.813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.20795
PM7_Total_Energy_ev	-5535.63452
PM7_Electronic_Energy_ev	-56824.18727
PM7_Dipole_Debye	10.88827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.116
PM7_LUMO_Energy_ev	-2.789
PM7_COSMO_Area_square_ang	427.61
PM7_COSMO_Volue_cubic_ang	587.68
PM7_Electron_Affinity_ev	2.789
PM7_Ionization_Energy_ev	11.116
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-6.9525
PM7_Electronigativity_ev	6.9525
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	5.804882460670109
OPENEYE_Name	(~{R})-3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1~{H}-3-benzazepin-3-yl)propyl-[(2~{R})-2-hydroxy-3-(2-methylphenoxy)propyl]-methyl-ammonium
SMILES	c1ccc(c(c1)C)OCC(C[NH+](C)CCCN2C(=O)Cc3cc(c(cc3CC2)OC)OC)O
Canonical_SMILES	COc1cc2CC(=O)N(CCc2cc1OC)CCC[N@H+](C[C@H](COc1ccccc1C)O)C
InChI	1/C26H36N2O5/c1-19-8-5-6-9-23(19)33-18-22(29)17-27(2)11-7-12-28-13-10-20-14-24(31-3)25(32-4)15-21(20)16-26(28)30/h5-6,8-9,14-15,22,29H,7,10-13,16-18H2,1-4H3/p+1/fC26H37N2O5/h27H/q+1
InChI_3D	1S/C26H36N2O5/c1-19-8-5-6-9-23(19)33-18-22(29)17-27(2)11-7-12-28-13-10-20-14-24(31-3)25(32-4)15-21(20)16-26(28)30/h5-6,8-9,14-15,22,29H,7,10-13,16-18H2,1-4H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:17,18,20,19,1,2,21,3,4,15,23,22,16,6,5,14,24,25,9,8,7,26,10,12,11,13,28,27,30,29,32,31,33/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;;s7s13;s8;s15;s9;;;;;s21;s21;;;s24s25;s13s16s22;s18s23s24;d13;s26;s11s19;s12s20;s10s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s28;/rC:-9.5071,-2.6002,0;-8.5071,-2.6038,0;-10.009,-1.7352,0;-8.0038,-1.7336,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;-9.5058,-.865,0;-8.5006,-.8598,0;3.9567,-.5076,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;.4384,.9159,0;-10.0077,-.0001,0;-4.0007,-.9971,0;5.6887,-.5149,0;4.8315,1.9945,0;-2,.0015,0;-1,.0007,0;-3,.0022,0;-5,.0036,0;-7,.0051,0;-6,.0044,0;;-4,.0029,0;-.1876,-1.696,0;-5.9993,1.0044,0;4.8206,-1.0112,0;4.8276,.9945,0;-8,.0058,0;-9.7574,-3.033,0;-8.258,-3.0374,0;-10.509,-1.7356,0;-7.5038,-1.7355,0;3.0816,-1.5052,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-9.5752,.2508,0;-10.4401,-.2511,0;-10.2586,.4323,0;-3.5007,-.9975,0;-4.5007,-.9967,0;-4.0011,-1.4971,0;5.4406,-.0808,0;5.9369,-.949,0;6.1228,-.2667,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-1.9996,.5015,0;-2.0004,-.4985,0;-1.0004,-.4993,0;-.9996,.5007,0;-2.9996,.5022,0;-3.0004,-.4978,0;-5.0004,-.4964,0;-4.9996,.5036,0;-6.9996,.5051,0;-7.0004,-.4949,0;-6.0004,-.4956,0;-5.5661,1.254,0;-3.9996,.5029,0;
Duplicates	CHEMBL5197681_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p7.sdf