CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189334_s0_p0 (2531399)

Formula C₂₇H₃₅N₃O₃

MW 449.59

InChIKey JEAHRMVLQDOFBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.4021

PSA 45.25

MR 140.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.63621

PM7_Total_Energy_ev -5232.50483

PM7_Electronic_Energy_ev -51652.3543

PM7_Dipole_Debye 3.64039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.92

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 450.35

PM7_COSMO_Volue_cubic_ang 569.42

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 7.92

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.0055

PM7_Electronigativity_ev 4.0055

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.0493077340656534

OPENEYE_Name benzyl (3~{R})-3-[3-(4-cyclopentylpiperazin-1-yl)phenyl]morpholine-4-carboxylate

SMILES c1ccc(cc1)COC(=O)N2CCOCC2c3cccc(c3)N4CCN(CC4)C5CCCC5

Canonical_SMILES O=C(N1CCOC[C@H]1c1cccc(c1)N1CCN(CC1)C1CCCC1)OCc1ccccc1

InChI 1/C27H35N3O3/c31-27(33-20-22-7-2-1-3-8-22)30-17-18-32-21-26(30)23-9-6-12-25(19-23)29-15-13-28(14-16-29)24-10-4-5-11-24/h1-3,6-9,12,19,24,26H,4-5,10-11,13-18,20-21H2

InChI_3D 1S/C27H35N3O3/c31-27(33-20-22-7-2-1-3-8-22)30-17-18-32-21-26(30)23-9-6-12-25(19-23)29-15-13-28(14-16-29)24-10-4-5-11-24/h1-3,6-9,12,19,24,26H,4-5,10-11,13-18,20-21H2/t26-/m0/s1

AuxInfo 1/0/N:1,2,3,14,15,4,6,7,5,16,17,8,20,21,18,19,22,23,9,27,24,11,10,26,12,25,13,30,28,29,31,32,33/E:(2,3)(4,5)(7,8)(10,11)(13,14)(15,16)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s14;s14;s15;;;s18;s19;;s22;;s10s24;s16s17;s11;s12s18s19;s13s22s25;s20s21s26;d13;s23s24;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:7.1143,.7118,0;7.4586,-.2271,0;6.1301,.8888,0;-.0001,-3.0105,0;.8674,-3.508,0;6.8121,-.9968,0;5.4836,.1191,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;5.8213,-.8276,0;.8674,-1.4976,0;4.8766,-3.299,0;2.2685,4.0711,0;1.5252,4.7426,0;1.8617,3.1561,0;.6555,4.2401,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.5777,-5.0036,0;3.9312,-5.7733,0;2.6027,-4.6574,0;3.2492,-3.8877,0;.8674,3.2626,0;5.1782,-1.5934,0;.8674,-.4976,0;4.2334,-4.0647,0;.8674,1.5126,0;5.8613,-3.4731,0;2.9404,-5.6041,0;4.535,-2.3591,0;7.4359,1.0947,0;7.9511,-.3134,0;5.96,1.359,0;-.4328,-3.2611,0;.8674,-4.008,0;6.9843,-1.4662,0;4.9915,.2076,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.5627,4.4754,0;2.7014,3.8211,0;1.2315,5.1472,0;1.8971,5.0768,0;2.3372,3.0014,0;1.7572,2.6671,0;.1804,4.0843,0;.4514,4.6966,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.0104,-4.753,0;4.8993,-5.3864,0;4.3646,-6.0227,0;3.7618,-6.2437,0;2.1686,-4.9055,0;2.2822,-4.2736,0;3.4213,-3.4183,0;.3702,3.2093,0;5.561,-1.9149,0;4.7953,-1.2718,0;

Duplicates CHEMBL5189334_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p0.sdf

Formula	C₂₇H₃₅N₃O₃
MW	449.59
InChIKey	JEAHRMVLQDOFBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.4021
PSA	45.25
MR	140.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.63621
PM7_Total_Energy_ev	-5232.50483
PM7_Electronic_Energy_ev	-51652.3543
PM7_Dipole_Debye	3.64039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.92
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	450.35
PM7_COSMO_Volue_cubic_ang	569.42
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	7.92
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.0055
PM7_Electronigativity_ev	4.0055
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.0493077340656534
OPENEYE_Name	benzyl (3~{R})-3-[3-(4-cyclopentylpiperazin-1-yl)phenyl]morpholine-4-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CCOCC2c3cccc(c3)N4CCN(CC4)C5CCCC5
Canonical_SMILES	O=C(N1CCOC[C@H]1c1cccc(c1)N1CCN(CC1)C1CCCC1)OCc1ccccc1
InChI	1/C27H35N3O3/c31-27(33-20-22-7-2-1-3-8-22)30-17-18-32-21-26(30)23-9-6-12-25(19-23)29-15-13-28(14-16-29)24-10-4-5-11-24/h1-3,6-9,12,19,24,26H,4-5,10-11,13-18,20-21H2
InChI_3D	1S/C27H35N3O3/c31-27(33-20-22-7-2-1-3-8-22)30-17-18-32-21-26(30)23-9-6-12-25(19-23)29-15-13-28(14-16-29)24-10-4-5-11-24/h1-3,6-9,12,19,24,26H,4-5,10-11,13-18,20-21H2/t26-/m0/s1
AuxInfo	1/0/N:1,2,3,14,15,4,6,7,5,16,17,8,20,21,18,19,22,23,9,27,24,11,10,26,12,25,13,30,28,29,31,32,33/E:(2,3)(4,5)(7,8)(10,11)(13,14)(15,16)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s14;s14;s15;;;s18;s19;;s22;;s10s24;s16s17;s11;s12s18s19;s13s22s25;s20s21s26;d13;s23s24;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:7.1143,.7118,0;7.4586,-.2271,0;6.1301,.8888,0;-.0001,-3.0105,0;.8674,-3.508,0;6.8121,-.9968,0;5.4836,.1191,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;5.8213,-.8276,0;.8674,-1.4976,0;4.8766,-3.299,0;2.2685,4.0711,0;1.5252,4.7426,0;1.8617,3.1561,0;.6555,4.2401,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.5777,-5.0036,0;3.9312,-5.7733,0;2.6027,-4.6574,0;3.2492,-3.8877,0;.8674,3.2626,0;5.1782,-1.5934,0;.8674,-.4976,0;4.2334,-4.0647,0;.8674,1.5126,0;5.8613,-3.4731,0;2.9404,-5.6041,0;4.535,-2.3591,0;7.4359,1.0947,0;7.9511,-.3134,0;5.96,1.359,0;-.4328,-3.2611,0;.8674,-4.008,0;6.9843,-1.4662,0;4.9915,.2076,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.5627,4.4754,0;2.7014,3.8211,0;1.2315,5.1472,0;1.8971,5.0768,0;2.3372,3.0014,0;1.7572,2.6671,0;.1804,4.0843,0;.4514,4.6966,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.0104,-4.753,0;4.8993,-5.3864,0;4.3646,-6.0227,0;3.7618,-6.2437,0;2.1686,-4.9055,0;2.2822,-4.2736,0;3.4213,-3.4183,0;.3702,3.2093,0;5.561,-1.9149,0;4.7953,-1.2718,0;
Duplicates	CHEMBL5189334_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p0.sdf