CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197681_p0 (2540576)

Formula C₂₆H₃₆N₂O₅

MW 456.58

InChIKey GQJTYRSNWGXOIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.6391

PSA 71.47

MR 132.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.11604

PM7_Total_Energy_ev -5527.39307

PM7_Electronic_Energy_ev -54580.33022

PM7_Dipole_Debye 3.40969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 442.41

PM7_COSMO_Volue_cubic_ang 597.2

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 2.1366944814938313

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

SMILES c1ccc(c(c1)C)OCC(CN(C)CCCN2C(=O)Cc3cc(c(cc3CC2)OC)OC)O

Canonical_SMILES COc1cc2CC(=O)N(CCc2cc1OC)CCCN(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

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/t22-/m1/s1

AuxInfo 1/0/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/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.0129,-3.4575,0;-8.5148,-2.5904,0;-8.5161,-4.3254,0;-7.5096,-2.5911,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;-7.5109,-4.3261,0;-7.0025,-3.459,0;3.9567,-.5076,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;.4384,.9159,0;-7.014,-5.194,0;-4.4994,.8693,0;5.6887,-.5149,0;4.8315,1.9945,0;-2,.0015,0;-1,.0007,0;-3,.0022,0;-4.5006,-.8628,0;-5.5019,-2.5941,0;-5.0013,-1.7284,0;;-4,.0029,0;-.1876,-1.696,0;-4.1356,-2.229,0;4.8206,-1.0112,0;4.8276,.9945,0;-6.0025,-3.4597,0;-9.5129,-3.4572,0;-8.7651,-2.1576,0;-8.767,-4.7579,0;-7.2606,-2.1576,0;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;-6.5801,-4.9456,0;-7.448,-5.4424,0;-6.7656,-5.6279,0;-4.9326,.6196,0;-4.0662,1.119,0;-4.7491,1.3025,0;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;-2.0004,-.4985,0;-1.9996,.5015,0;-.9996,.5007,0;-1.0004,-.4993,0;-3.0004,-.4978,0;-2.9996,.5022,0;-4.9335,-.6124,0;-4.0678,-1.1131,0;-5.0691,-2.8444,0;-5.9347,-2.3438,0;-5.4341,-1.4781,0;-3.7024,-1.9794,0;

Duplicates CHEMBL5197681_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p0.sdf

Formula	C₂₆H₃₆N₂O₅
MW	456.58
InChIKey	GQJTYRSNWGXOIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.6391
PSA	71.47
MR	132.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.11604
PM7_Total_Energy_ev	-5527.39307
PM7_Electronic_Energy_ev	-54580.33022
PM7_Dipole_Debye	3.40969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	442.41
PM7_COSMO_Volue_cubic_ang	597.2
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	2.1366944814938313
OPENEYE_Name	3-[3-[[(2~{R})-2-hydroxy-3-(2-methylphenoxy)propyl]-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one
SMILES	c1ccc(c(c1)C)OCC(CN(C)CCCN2C(=O)Cc3cc(c(cc3CC2)OC)OC)O
Canonical_SMILES	COc1cc2CC(=O)N(CCc2cc1OC)CCCN(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
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/t22-/m1/s1
AuxInfo	1/0/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/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.0129,-3.4575,0;-8.5148,-2.5904,0;-8.5161,-4.3254,0;-7.5096,-2.5911,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;-7.5109,-4.3261,0;-7.0025,-3.459,0;3.9567,-.5076,0;3.9596,.4979,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;.4384,.9159,0;-7.014,-5.194,0;-4.4994,.8693,0;5.6887,-.5149,0;4.8315,1.9945,0;-2,.0015,0;-1,.0007,0;-3,.0022,0;-4.5006,-.8628,0;-5.5019,-2.5941,0;-5.0013,-1.7284,0;;-4,.0029,0;-.1876,-1.696,0;-4.1356,-2.229,0;4.8206,-1.0112,0;4.8276,.9945,0;-6.0025,-3.4597,0;-9.5129,-3.4572,0;-8.7651,-2.1576,0;-8.767,-4.7579,0;-7.2606,-2.1576,0;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;-6.5801,-4.9456,0;-7.448,-5.4424,0;-6.7656,-5.6279,0;-4.9326,.6196,0;-4.0662,1.119,0;-4.7491,1.3025,0;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;-2.0004,-.4985,0;-1.9996,.5015,0;-.9996,.5007,0;-1.0004,-.4993,0;-3.0004,-.4978,0;-2.9996,.5022,0;-4.9335,-.6124,0;-4.0678,-1.1131,0;-5.0691,-2.8444,0;-5.9347,-2.3438,0;-5.4341,-1.4781,0;-3.7024,-1.9794,0;
Duplicates	CHEMBL5197681_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197681_p0.sdf