CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110121_s0_p0 (10912)

Formula C₃₀H₃₄N₂O₆

MW 518.61

InChIKey HYRZNRFNXDTQQT-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 4.8376

PSA 78.49

MR 147.827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.72546

PM7_Total_Energy_ev -6286.33505

PM7_Electronic_Energy_ev -58687.85133

PM7_Dipole_Debye 3.18911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 547.34

PM7_COSMO_Volue_cubic_ang 633.17

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.4323523776400657

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

SMILES c1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)CCCC3C(=O)Nc4cc5c(cc4O3)OCCO5

Canonical_SMILES COc1ccc(cc1OC)CCN(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)/f/h31H

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.7945,6.1628,0;10.1547,6.9314,0;10.4543,5.2225,0;9.1646,6.7578,0;9.4642,5.0489,0;5.2599,8.7103,0;4.6212,9.4797,0;3.9279,7.5982,0;2.6038,-.4989,0;2.6012,1.5123,0;8.8143,5.8157,0;4.9183,7.7704,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.6308,9.3076,0;3.2792,8.366,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;3.3392,11.0149,0;1.9496,7.2559,0;5.5603,7.0037,0;7.8294,5.643,0;5.8156,2.6523,0;6.1585,3.5916,0;6.2024,6.237,0;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;2.9922,10.0771,0;2.294,8.1947,0;11.287,6.2492,0;10.3269,7.4008,0;10.7759,4.8396,0;8.8447,7.1421,0;9.2941,4.5787,0;5.7525,8.7959,0;4.794,9.9489,0;3.7572,7.1283,0;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;3.8082,10.8414,0;2.8703,11.1885,0;3.5128,11.4839,0;2.4191,7.0837,0;1.4802,7.428,0;1.7775,6.7864,0;5.177,6.6827,0;5.9437,7.3247,0;7.743,6.1355,0;7.9157,5.1505,0;5.3459,2.8237,0;6.2852,2.4808,0;6.6282,3.4202,0;5.6888,3.7631,0;5.819,5.916,0;6.5857,6.558,0;6.9711,4.3595,0;6.0318,4.7025,0;4.3417,-1.0013,0;

Duplicates CHEMBL110121_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p0.sdf

Formula	C₃₀H₃₄N₂O₆
MW	518.61
InChIKey	HYRZNRFNXDTQQT-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	4.8376
PSA	78.49
MR	147.827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.72546
PM7_Total_Energy_ev	-6286.33505
PM7_Electronic_Energy_ev	-58687.85133
PM7_Dipole_Debye	3.18911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	547.34
PM7_COSMO_Volue_cubic_ang	633.17
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.4323523776400657
OPENEYE_Name	(7~{R})-7-[3-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-3,9-dihydro-2~{H}-[1,4]dioxino[2,3-g][1,4]benzoxazin-8-one
SMILES	c1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)CCCC3C(=O)Nc4cc5c(cc4O3)OCCO5
Canonical_SMILES	COc1ccc(cc1OC)CCN(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)/f/h31H
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.7945,6.1628,0;10.1547,6.9314,0;10.4543,5.2225,0;9.1646,6.7578,0;9.4642,5.0489,0;5.2599,8.7103,0;4.6212,9.4797,0;3.9279,7.5982,0;2.6038,-.4989,0;2.6012,1.5123,0;8.8143,5.8157,0;4.9183,7.7704,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.6308,9.3076,0;3.2792,8.366,0;5.2158,.0003,0;;0,1.0056,0;5.2154,1.0084,0;3.3392,11.0149,0;1.9496,7.2559,0;5.5603,7.0037,0;7.8294,5.643,0;5.8156,2.6523,0;6.1585,3.5916,0;6.2024,6.237,0;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;2.9922,10.0771,0;2.294,8.1947,0;11.287,6.2492,0;10.3269,7.4008,0;10.7759,4.8396,0;8.8447,7.1421,0;9.2941,4.5787,0;5.7525,8.7959,0;4.794,9.9489,0;3.7572,7.1283,0;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;3.8082,10.8414,0;2.8703,11.1885,0;3.5128,11.4839,0;2.4191,7.0837,0;1.4802,7.428,0;1.7775,6.7864,0;5.177,6.6827,0;5.9437,7.3247,0;7.743,6.1355,0;7.9157,5.1505,0;5.3459,2.8237,0;6.2852,2.4808,0;6.6282,3.4202,0;5.6888,3.7631,0;5.819,5.916,0;6.5857,6.558,0;6.9711,4.3595,0;6.0318,4.7025,0;4.3417,-1.0013,0;
Duplicates	CHEMBL110121_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110121_s0_p0.sdf