CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110121_s0_p7 (10913)

Formula C₃₀H₃₅N₂O₆

MW 519.62

InChIKey HYRZNRFNXDTQQT-ZTEOEVSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 3.4205

PSA 79.69

MR 149.084

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.82454

PM7_Total_Energy_ev -6293.93678

PM7_Electronic_Energy_ev -59096.33844

PM7_Dipole_Debye 11.52477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.246

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 551.82

PM7_COSMO_Volue_cubic_ang 629.23

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 10.246

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -6.969

PM7_Electronigativity_ev 6.969

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 7.410277845590479

OPENEYE_Name (~{R})-benzyl-[2-(3,4-dimethoxyphenyl)ethyl]-[3-[(7~{R})-8-oxo-3,9-dihydro-2~{H}-[1,4]dioxino[2,3-g][1,4]benzoxazin-7-yl]propyl]ammonium

SMILES c1ccc(cc1)C[NH+](CCc2ccc(c(c2)OC)OC)CCCC3C(=O)Nc4cc5c(cc4O3)OCCO5

Canonical_SMILES COc1ccc(cc1OC)CC[N@H+](Cc1ccccc1)CCC[C@H]1Oc2cc3OCCOc3cc2NC1=O

InChI 1/C30H34N2O6/c1-34-24-11-10-21(17-27(24)35-2)12-14-32(20-22-7-4-3-5-8-22)13-6-9-25-30(33)31-23-18-28-29(19-26(23)38-25)37-16-15-36-28/h3-5,7-8,10-11,17-19,25H,6,9,12-16,20H2,1-2H3,(H,31,33)/p+1/fC30H35N2O6/h31-32H/q+1

InChI_3D 1S/C30H34N2O6/c1-34-24-11-10-21(17-27(24)35-2)12-14-32(20-22-7-4-3-5-8-22)13-6-9-25-30(33)31-23-18-28-29(19-26(23)38-25)37-16-15-36-28/h3-5,7-8,10-11,17-19,25H,6,9,12-16,20H2,1-2H3,(H,31,33)/p+1/t25-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,28,4,5,27,6,7,25,30,29,20,21,8,9,10,26,12,11,13,17,22,15,18,14,16,19,31,32,33,37,38,34,35,36/E:(4,5)(7,8)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6d8;d9;s9;d10s13;s10d14;s7;s8d17;;;s20;s19;;;s12;s11;s22;s27;s25;s28;s13s19;s26s29s30;d19;s14s20;s16s21;s15s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:3.0772,6.8457,0;3.247,5.8602,0;3.842,7.49,0;4.1913,5.5155,0;4.7863,7.1452,0;7.2323,9.056,0;7.5711,9.9969,0;8.8631,8.4634,0;2.6038,-.4989,0;2.6012,1.5123,0;4.9657,6.1562,0;7.8732,8.2884,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;8.561,10.1719,0;9.212,9.4061,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;9.884,11.2898,0;10.8399,8.8144,0;7.5303,7.349,0;5.905,5.8133,0;5.8156,2.6523,0;6.1585,3.5916,0;7.1873,6.4097,0;6.5014,4.531,0;4.3422,-.5013,0;6.8444,5.4703,0;6.0813,-.5006,0;.8679,-.4978,0;.8679,1.5134,0;4.3415,1.5149,0;8.8998,11.1128,0;10.1967,9.5802,0;2.6075,7.0172,0;2.8632,5.5397,0;3.755,7.9823,0;4.2761,5.0227,0;5.1687,7.4674,0;6.7399,8.969,0;7.249,10.3793,0;9.1835,8.0796,0;2.6033,-.9989,0;2.5999,2.0123,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;5.7078,.9214,0;9.9725,10.7977,0;9.7955,11.7819,0;10.3761,11.3783,0;10.457,8.4929,0;11.2227,9.136,0;11.1614,8.4316,0;8,7.1776,0;7.0606,7.5205,0;5.7336,5.3436,0;6.0765,6.283,0;5.3459,2.8237,0;6.2852,2.4808,0;5.6888,3.7631,0;6.6282,3.4202,0;7.657,6.2382,0;6.7177,6.5812,0;6.0318,4.7025,0;6.9711,4.3595,0;4.3417,-1.0013,0;7.3141,5.2989,0;

Duplicates CHEMBL110121_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p7.sdf

Formula	C₃₀H₃₅N₂O₆
MW	519.62
InChIKey	HYRZNRFNXDTQQT-ZTEOEVSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	3.4205
PSA	79.69
MR	149.084
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.82454
PM7_Total_Energy_ev	-6293.93678
PM7_Electronic_Energy_ev	-59096.33844
PM7_Dipole_Debye	11.52477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.246
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	551.82
PM7_COSMO_Volue_cubic_ang	629.23
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	10.246
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-6.969
PM7_Electronigativity_ev	6.969
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	7.410277845590479
OPENEYE_Name	(~{R})-benzyl-[2-(3,4-dimethoxyphenyl)ethyl]-[3-[(7~{R})-8-oxo-3,9-dihydro-2~{H}-[1,4]dioxino[2,3-g][1,4]benzoxazin-7-yl]propyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CCc2ccc(c(c2)OC)OC)CCCC3C(=O)Nc4cc5c(cc4O3)OCCO5
Canonical_SMILES	COc1ccc(cc1OC)CC[N@H+](Cc1ccccc1)CCC[C@H]1Oc2cc3OCCOc3cc2NC1=O
InChI	1/C30H34N2O6/c1-34-24-11-10-21(17-27(24)35-2)12-14-32(20-22-7-4-3-5-8-22)13-6-9-25-30(33)31-23-18-28-29(19-26(23)38-25)37-16-15-36-28/h3-5,7-8,10-11,17-19,25H,6,9,12-16,20H2,1-2H3,(H,31,33)/p+1/fC30H35N2O6/h31-32H/q+1
InChI_3D	1S/C30H34N2O6/c1-34-24-11-10-21(17-27(24)35-2)12-14-32(20-22-7-4-3-5-8-22)13-6-9-25-30(33)31-23-18-28-29(19-26(23)38-25)37-16-15-36-28/h3-5,7-8,10-11,17-19,25H,6,9,12-16,20H2,1-2H3,(H,31,33)/p+1/t25-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,28,4,5,27,6,7,25,30,29,20,21,8,9,10,26,12,11,13,17,22,15,18,14,16,19,31,32,33,37,38,34,35,36/E:(4,5)(7,8)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6d8;d9;s9;d10s13;s10d14;s7;s8d17;;;s20;s19;;;s12;s11;s22;s27;s25;s28;s13s19;s26s29s30;d19;s14s20;s16s21;s15s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:3.0772,6.8457,0;3.247,5.8602,0;3.842,7.49,0;4.1913,5.5155,0;4.7863,7.1452,0;7.2323,9.056,0;7.5711,9.9969,0;8.8631,8.4634,0;2.6038,-.4989,0;2.6012,1.5123,0;4.9657,6.1562,0;7.8732,8.2884,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;8.561,10.1719,0;9.212,9.4061,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;9.884,11.2898,0;10.8399,8.8144,0;7.5303,7.349,0;5.905,5.8133,0;5.8156,2.6523,0;6.1585,3.5916,0;7.1873,6.4097,0;6.5014,4.531,0;4.3422,-.5013,0;6.8444,5.4703,0;6.0813,-.5006,0;.8679,-.4978,0;.8679,1.5134,0;4.3415,1.5149,0;8.8998,11.1128,0;10.1967,9.5802,0;2.6075,7.0172,0;2.8632,5.5397,0;3.755,7.9823,0;4.2761,5.0227,0;5.1687,7.4674,0;6.7399,8.969,0;7.249,10.3793,0;9.1835,8.0796,0;2.6033,-.9989,0;2.5999,2.0123,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;5.7078,.9214,0;9.9725,10.7977,0;9.7955,11.7819,0;10.3761,11.3783,0;10.457,8.4929,0;11.2227,9.136,0;11.1614,8.4316,0;8,7.1776,0;7.0606,7.5205,0;5.7336,5.3436,0;6.0765,6.283,0;5.3459,2.8237,0;6.2852,2.4808,0;5.6888,3.7631,0;6.6282,3.4202,0;7.657,6.2382,0;6.7177,6.5812,0;6.0318,4.7025,0;6.9711,4.3595,0;4.3417,-1.0013,0;7.3141,5.2989,0;
Duplicates	CHEMBL110121_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p7.sdf