CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101710_s0_p7 (1836)

Formula C₂₈H₄₈N₃O₂

MW 458.71

InChIKey CLKPHAQAUVERIL-FZFIDXNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.39

logP 4.9767

PSA 77.05

MR 144.219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.29935

PM7_Total_Energy_ev -5232.15527

PM7_Electronic_Energy_ev -49952.09596

PM7_Dipole_Debye 25.90872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.328

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 551.02

PM7_COSMO_Volue_cubic_ang 635.53

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 11.328

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -7.646

PM7_Electronigativity_ev 7.646

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 7.938799022270505

OPENEYE_Name [(1~{S})-1-benzyl-2-oxo-2-[[(2~{R})-1-tridecanoyl-2-piperidyl]methylamino]ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC2CCCCN2C(=O)CCCCCCCCCCCC)[NH3+]

Canonical_SMILES CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/p+1/fC28H48N3O2/h29-30H/q+1

InChI_3D 1S/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/p+1/t25-,26+/m1/s1

AuxInfo 1/1/N:14,18,20,22,24,26,27,25,23,21,1,2,3,19,9,10,4,5,11,16,12,15,17,6,13,28,7,8,30,31,29,32,33/E:(12,13)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;;s6;s7;s13;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25s26;s8s15;s7s12s13;s28;s8s17;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s30;/rC:5.5042,6.8563,0;4.5182,6.6893,0;6.1462,6.0895,0;4.1707,5.7461,0;5.7987,5.1463,0;4.8092,4.9698,0;0,3.7604,0;3.1794,3.4389,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.7604,0;4.4635,4.0315,0;-.866,4.2604,0;1.4725,3.1448,0;-9.5263,9.2604,0;-1.7321,4.7604,0;-8.6603,8.7604,0;-2.5981,5.2604,0;-7.7942,8.2604,0;-3.4641,5.7604,0;-6.9282,7.7604,0;-4.3301,6.2604,0;-6.0622,7.2604,0;-5.1962,6.7604,0;4.1177,3.0931,0;0,2.0104,0;3.772,2.1548,0;2.4108,2.7991,0;.866,4.2604,0;3.0096,4.4243,0;5.6771,7.3254,0;4.1989,7.0741,0;6.6388,6.1751,0;3.6777,5.6627,0;6.1197,4.763,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-10.1423,10.1934,0;-10.6423,9.3274,0;-10.8253,10.0104,0;3.9943,4.2043,0;4.9326,3.8586,0;-.616,4.6934,0;-1.116,3.8274,0;1.6454,3.614,0;1.0033,3.3177,0;-9.7763,8.8274,0;-9.2763,9.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-8.9103,8.3274,0;-8.4103,9.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.0442,7.8274,0;-7.5442,8.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-7.1782,7.3274,0;-6.6782,8.1934,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-6.3122,6.8274,0;-5.8122,7.6934,0;-4.9462,7.1934,0;-5.4462,6.3274,0;4.5869,2.9203,0;3.3029,2.3277,0;4.2412,1.9819,0;2.4957,2.3063,0;3.5992,1.6856,0;

Duplicates CHEMBL101710_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p7.sdf

Formula	C₂₈H₄₈N₃O₂
MW	458.71
InChIKey	CLKPHAQAUVERIL-FZFIDXNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.39
logP	4.9767
PSA	77.05
MR	144.219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.29935
PM7_Total_Energy_ev	-5232.15527
PM7_Electronic_Energy_ev	-49952.09596
PM7_Dipole_Debye	25.90872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.328
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	551.02
PM7_COSMO_Volue_cubic_ang	635.53
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	11.328
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-7.646
PM7_Electronigativity_ev	7.646
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	7.938799022270505
OPENEYE_Name	[(1~{S})-1-benzyl-2-oxo-2-[[(2~{R})-1-tridecanoyl-2-piperidyl]methylamino]ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC2CCCCN2C(=O)CCCCCCCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/p+1/fC28H48N3O2/h29-30H/q+1
InChI_3D	1S/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/p+1/t25-,26+/m1/s1
AuxInfo	1/1/N:14,18,20,22,24,26,27,25,23,21,1,2,3,19,9,10,4,5,11,16,12,15,17,6,13,28,7,8,30,31,29,32,33/E:(12,13)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;;s6;s7;s13;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25s26;s8s15;s7s12s13;s28;s8s17;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s30;/rC:5.5042,6.8563,0;4.5182,6.6893,0;6.1462,6.0895,0;4.1707,5.7461,0;5.7987,5.1463,0;4.8092,4.9698,0;0,3.7604,0;3.1794,3.4389,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.7604,0;4.4635,4.0315,0;-.866,4.2604,0;1.4725,3.1448,0;-9.5263,9.2604,0;-1.7321,4.7604,0;-8.6603,8.7604,0;-2.5981,5.2604,0;-7.7942,8.2604,0;-3.4641,5.7604,0;-6.9282,7.7604,0;-4.3301,6.2604,0;-6.0622,7.2604,0;-5.1962,6.7604,0;4.1177,3.0931,0;0,2.0104,0;3.772,2.1548,0;2.4108,2.7991,0;.866,4.2604,0;3.0096,4.4243,0;5.6771,7.3254,0;4.1989,7.0741,0;6.6388,6.1751,0;3.6777,5.6627,0;6.1197,4.763,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-10.1423,10.1934,0;-10.6423,9.3274,0;-10.8253,10.0104,0;3.9943,4.2043,0;4.9326,3.8586,0;-.616,4.6934,0;-1.116,3.8274,0;1.6454,3.614,0;1.0033,3.3177,0;-9.7763,8.8274,0;-9.2763,9.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-8.9103,8.3274,0;-8.4103,9.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.0442,7.8274,0;-7.5442,8.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-7.1782,7.3274,0;-6.6782,8.1934,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-6.3122,6.8274,0;-5.8122,7.6934,0;-4.9462,7.1934,0;-5.4462,6.3274,0;4.5869,2.9203,0;3.3029,2.3277,0;4.2412,1.9819,0;2.4957,2.3063,0;3.5992,1.6856,0;
Duplicates	CHEMBL101710_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p7.sdf