CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189334_s0_p7 (2531400)

Formula C₂₇H₃₆N₃O₃

MW 450.6

InChIKey JEAHRMVLQDOFBM-FDRMOYMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.6163

PSA 46.45

MR 141.723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.17312

PM7_Total_Energy_ev -5240.10875

PM7_Electronic_Energy_ev -53301.8255

PM7_Dipole_Debye 15.11165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.348

PM7_LUMO_Energy_ev -3.415

PM7_COSMO_Area_square_ang 430.44

PM7_COSMO_Volue_cubic_ang 571.79

PM7_Electron_Affinity_ev 3.415

PM7_Ionization_Energy_ev 11.348

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -7.3815

PM7_Electronigativity_ev 7.3815

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 6.868340129837388

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

SMILES c1ccc(cc1)COC(=O)N2CCOCC2c3cccc(c3)N4CC[NH+](CC4)C5CCCC5

Canonical_SMILES O=C(N1CCOC[C@H]1c1cccc(c1)N1CC[N@H+](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/p+1/fC27H36N3O3/h28H/q+1

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/p+1/t26-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;.2906,4.372,0;-.7105,4.4067,0;.5691,3.4101,0;-1.0519,3.4621,0;;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;-.2601,2.851,0;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;.2552,4.8708,0;.7828,4.4597,0;-1.1958,4.5269,0;-.6413,4.9019,0;1.0323,3.5982,0;.8041,2.9688,0;-1.3149,3.0368,0;-1.5021,3.6797,0;-.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;-.606,2.49,0;5.561,-1.9149,0;4.7953,-1.2718,0;1.1895,1.895,0;

Duplicates CHEMBL5189334_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p7.sdf

Formula	C₂₇H₃₆N₃O₃
MW	450.6
InChIKey	JEAHRMVLQDOFBM-FDRMOYMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.6163
PSA	46.45
MR	141.723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.17312
PM7_Total_Energy_ev	-5240.10875
PM7_Electronic_Energy_ev	-53301.8255
PM7_Dipole_Debye	15.11165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.348
PM7_LUMO_Energy_ev	-3.415
PM7_COSMO_Area_square_ang	430.44
PM7_COSMO_Volue_cubic_ang	571.79
PM7_Electron_Affinity_ev	3.415
PM7_Ionization_Energy_ev	11.348
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-7.3815
PM7_Electronigativity_ev	7.3815
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	6.868340129837388
OPENEYE_Name	benzyl (3~{R})-3-[3-(4-cyclopentylpiperazin-4-ium-1-yl)phenyl]morpholine-4-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CCOCC2c3cccc(c3)N4CC[NH+](CC4)C5CCCC5
Canonical_SMILES	O=C(N1CCOC[C@H]1c1cccc(c1)N1CC[N@H+](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/p+1/fC27H36N3O3/h28H/q+1
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/p+1/t26-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;.2906,4.372,0;-.7105,4.4067,0;.5691,3.4101,0;-1.0519,3.4621,0;;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;-.2601,2.851,0;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;.2552,4.8708,0;.7828,4.4597,0;-1.1958,4.5269,0;-.6413,4.9019,0;1.0323,3.5982,0;.8041,2.9688,0;-1.3149,3.0368,0;-1.5021,3.6797,0;-.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;-.606,2.49,0;5.561,-1.9149,0;4.7953,-1.2718,0;1.1895,1.895,0;
Duplicates	CHEMBL5189334_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189334_s0_p7.sdf