CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101731_s0_p7 (1864)

Formula C₂₃H₄₈N₄O₂

MW 412.66

InChIKey IFKQXERSMUPTNE-RKFHBBHXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 2.366

PSA 104.69

MR 128.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.42108

PM7_Total_Energy_ev -4795.39865

PM7_Electronic_Energy_ev -44302.91316

PM7_Dipole_Debye 54.15278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.967

PM7_LUMO_Energy_ev -6.44

PM7_COSMO_Area_square_ang 515.75

PM7_COSMO_Volue_cubic_ang 578.03

PM7_Electron_Affinity_ev 6.44

PM7_Ionization_Energy_ev 12.967

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -9.7035

PM7_Electronigativity_ev 9.7035

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 14.425909644553393

OPENEYE_Name [(5~{S})-5-azaniumyl-6-oxo-6-[[(2~{R})-1-undecanoyl-2-piperidyl]methylamino]hexyl]ammonium

SMILES C(=O)(CCCCCCCCCC)N1CCCCC1CNC(=O)C(CCCC[NH3+])[NH3+]

Canonical_SMILES CCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CCCC[NH3+])[NH3+]

InChI 1/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/p+2/fC23H48N4O2/h24-26H/q+2

InChI_3D 1S/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/p+2/t20-,21+/m1/s1

AuxInfo 1/1/N:8,11,13,15,17,18,16,14,12,19,3,20,4,5,21,9,22,6,10,7,23,1,2,25,26,27,24,28,29/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;;s19;s19;s20;s2s21;s1s6s7;s22;s23;s2s10;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;s25;s26;/rC:0,3.7604,0;3.1794,3.4389,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6603,8.7604,0;-.866,4.2604,0;1.4725,3.1448,0;-7.7942,8.2604,0;-1.7321,4.7604,0;-6.9282,7.7604,0;-2.5981,5.2604,0;-6.0622,7.2604,0;-3.4641,5.7604,0;-5.1962,6.7604,0;-4.3301,6.2604,0;3.4263,1.2165,0;3.0806,.2781,0;3.772,2.1548,0;2.7349,-.6602,0;4.1177,3.0931,0;0,2.0104,0;2.3892,-1.5986,0;4.4635,4.0315,0;2.4108,2.7991,0;.866,4.2604,0;3.0096,4.4243,0;.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;-8.4103,9.1934,0;-8.9103,8.3274,0;-9.0933,9.0104,0;-.616,4.6934,0;-1.116,3.8274,0;1.6454,3.614,0;1.0033,3.3177,0;-8.0442,7.8274,0;-7.5442,8.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-7.1782,7.3274,0;-6.6782,8.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-6.3122,6.8274,0;-5.8122,7.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-5.4462,6.3274,0;-4.9462,7.1934,0;-4.0801,6.6934,0;-4.5801,5.8274,0;3.8955,1.0436,0;2.9571,1.3893,0;2.6114,.451,0;3.5498,.1053,0;4.2412,1.9819,0;3.3029,2.3277,0;2.2657,-.4874,0;3.2041,-.8331,0;4.5869,2.9203,0;1.92,-1.4257,0;2.8583,-1.7714,0;4.9326,3.8586,0;3.9943,4.2043,0;2.4957,2.3063,0;2.2163,-2.0677,0;4.6363,4.5006,0;

Duplicates CHEMBL101731_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p7.sdf

Formula	C₂₃H₄₈N₄O₂
MW	412.66
InChIKey	IFKQXERSMUPTNE-RKFHBBHXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	2.366
PSA	104.69
MR	128.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.42108
PM7_Total_Energy_ev	-4795.39865
PM7_Electronic_Energy_ev	-44302.91316
PM7_Dipole_Debye	54.15278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.967
PM7_LUMO_Energy_ev	-6.44
PM7_COSMO_Area_square_ang	515.75
PM7_COSMO_Volue_cubic_ang	578.03
PM7_Electron_Affinity_ev	6.44
PM7_Ionization_Energy_ev	12.967
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-9.7035
PM7_Electronigativity_ev	9.7035
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	14.425909644553393
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-oxo-6-[[(2~{R})-1-undecanoyl-2-piperidyl]methylamino]hexyl]ammonium
SMILES	C(=O)(CCCCCCCCCC)N1CCCCC1CNC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES	CCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CCCC[NH3+])[NH3+]
InChI	1/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/p+2/fC23H48N4O2/h24-26H/q+2
InChI_3D	1S/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/p+2/t20-,21+/m1/s1
AuxInfo	1/1/N:8,11,13,15,17,18,16,14,12,19,3,20,4,5,21,9,22,6,10,7,23,1,2,25,26,27,24,28,29/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;;s19;s19;s20;s2s21;s1s6s7;s22;s23;s2s10;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;s25;s26;/rC:0,3.7604,0;3.1794,3.4389,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6603,8.7604,0;-.866,4.2604,0;1.4725,3.1448,0;-7.7942,8.2604,0;-1.7321,4.7604,0;-6.9282,7.7604,0;-2.5981,5.2604,0;-6.0622,7.2604,0;-3.4641,5.7604,0;-5.1962,6.7604,0;-4.3301,6.2604,0;3.4263,1.2165,0;3.0806,.2781,0;3.772,2.1548,0;2.7349,-.6602,0;4.1177,3.0931,0;0,2.0104,0;2.3892,-1.5986,0;4.4635,4.0315,0;2.4108,2.7991,0;.866,4.2604,0;3.0096,4.4243,0;.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;-8.4103,9.1934,0;-8.9103,8.3274,0;-9.0933,9.0104,0;-.616,4.6934,0;-1.116,3.8274,0;1.6454,3.614,0;1.0033,3.3177,0;-8.0442,7.8274,0;-7.5442,8.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-7.1782,7.3274,0;-6.6782,8.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-6.3122,6.8274,0;-5.8122,7.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-5.4462,6.3274,0;-4.9462,7.1934,0;-4.0801,6.6934,0;-4.5801,5.8274,0;3.8955,1.0436,0;2.9571,1.3893,0;2.6114,.451,0;3.5498,.1053,0;4.2412,1.9819,0;3.3029,2.3277,0;2.2657,-.4874,0;3.2041,-.8331,0;4.5869,2.9203,0;1.92,-1.4257,0;2.8583,-1.7714,0;4.9326,3.8586,0;3.9943,4.2043,0;2.4957,2.3063,0;2.2163,-2.0677,0;4.6363,4.5006,0;
Duplicates	CHEMBL101731_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p7.sdf