CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107591_p7 (8103)

Formula C₃₀H₄₉N₆O₃

MW 541.76

InChIKey DITLKAVAKWGCTE-HJCNTGJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 4.139

PSA 129.35

MR 163.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.84605

PM7_Total_Energy_ev -6343.96335

PM7_Electronic_Energy_ev -69947.61589

PM7_Dipole_Debye 22.19391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev -3.459

PM7_COSMO_Area_square_ang 529.03

PM7_COSMO_Volue_cubic_ang 727.94

PM7_Electron_Affinity_ev 3.459

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -7.0465

PM7_Electronigativity_ev 7.0465

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 6.920301358885017

OPENEYE_Name [(2~{S})-3-[(6-amino-3-pyridyl)oxy]-2-hydroxy-propyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(COc2ccc(nc2)N)O)NC3CCN(CC3)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(nc1)N)O

InChI 1/C30H48N6O3/c1-2-3-4-5-6-7-17-33-30(38)36-19-15-26(16-20-36)35-25-10-8-24(9-11-25)14-18-32-21-27(37)23-39-28-12-13-29(31)34-22-28/h8-13,22,26-27,32,35,37H,2-7,14-21,23H2,1H3,(H2,31,34)(H,33,38)/p+1/fC30H49N6O3/h32-33H,31H2/q+1

InChI_3D 1S/C30H48N6O3/c1-2-3-4-5-6-7-17-33-30(38)36-19-15-26(16-20-36)35-25-10-8-24(9-11-25)14-18-32-21-27(37)23-39-28-12-13-29(31)34-22-28/h8-13,22,26-27,32,35,37H,2-7,14-21,23H2,1H3,(H2,31,34)(H,33,38)/p+1/t27-/m0/s1

AuxInfo 1/1/N:18,20,21,22,23,24,25,1,2,3,4,5,6,19,13,14,27,26,15,16,28,7,29,8,9,17,30,10,11,12,33,36,35,31,34,32,38,37,39/E:(8,9)(10,11)(15,16)(19,20)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s18;s20;s21;s22;s23;s24;s19;s25;;;s28s29;s7d11;s12s15s16;s11;s9s17;s12s27;s26s28;d12;s30;s10s29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s33;s34;s35;s36;s38;s36;/rC:7.7986,4.4875,0;8.6639,2.9837,0;8.6699,4.9888,0;9.5352,3.485,0;;-.8675,.4975,0;.8675,1.5027,0;7.8,3.4874,0;9.5426,4.4901,0;.8675,.4975,0;-.8675,1.5027,0;12.348,9.044,0;10.0675,7.6778,0;11.3961,6.5619,0;10.714,8.4475,0;12.0426,7.3316,0;10.4118,6.7389,0;18.478,14.9958,0;6.9333,2.9887,0;17.8348,14.23,0;17.1917,13.4643,0;16.5485,12.6986,0;15.9054,11.9328,0;15.2622,11.1671,0;14.619,10.4014,0;6.0665,2.49,0;13.9759,9.6356,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;11.7049,8.2783,0;-1.735,2.0001,0;10.4093,4.9889,0;13.3327,8.8699,0;5.1998,1.9912,0;12.0064,9.9839,0;3.965,.127,0;1.7328,-.0038,0;7.3656,4.7375,0;8.6625,2.4837,0;8.6691,5.4888,0;9.9671,3.2331,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.6349,7.4271,0;9.746,8.0606,0;11.8287,6.3112,0;11.2239,6.0924,0;10.2807,8.6968,0;10.8834,8.9179,0;12.4767,7.5797,0;12.3631,6.9478,0;9.9195,6.6518,0;18.8609,14.6742,0;18.0951,15.3174,0;18.7996,15.3786,0;7.1827,2.5553,0;6.6839,3.4221,0;17.452,14.5516,0;18.2177,13.9085,0;16.8088,13.7859,0;17.5745,13.1427,0;16.1657,13.0202,0;16.9314,12.377,0;15.5225,12.2544,0;16.2882,11.6113,0;14.8793,11.4887,0;15.6451,10.8455,0;14.2362,10.723,0;15.0019,10.0798,0;6.3159,2.0566,0;5.8172,2.9233,0;13.593,9.9572,0;14.3588,9.3141,0;4.0837,1.9258,0;4.5824,1.0591,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;-2.1673,1.7489,0;-1.7365,2.5001,0;10.842,4.7382,0;13.5035,8.4,0;5.4492,1.5578,0;4.465,.1263,0;4.9504,2.4246,0;

Duplicates CHEMBL107591_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p7.sdf

Formula	C₃₀H₄₉N₆O₃
MW	541.76
InChIKey	DITLKAVAKWGCTE-HJCNTGJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	4.139
PSA	129.35
MR	163.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.84605
PM7_Total_Energy_ev	-6343.96335
PM7_Electronic_Energy_ev	-69947.61589
PM7_Dipole_Debye	22.19391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	-3.459
PM7_COSMO_Area_square_ang	529.03
PM7_COSMO_Volue_cubic_ang	727.94
PM7_Electron_Affinity_ev	3.459
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-7.0465
PM7_Electronigativity_ev	7.0465
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	6.920301358885017
OPENEYE_Name	[(2~{S})-3-[(6-amino-3-pyridyl)oxy]-2-hydroxy-propyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(nc2)N)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(nc1)N)O
InChI	1/C30H48N6O3/c1-2-3-4-5-6-7-17-33-30(38)36-19-15-26(16-20-36)35-25-10-8-24(9-11-25)14-18-32-21-27(37)23-39-28-12-13-29(31)34-22-28/h8-13,22,26-27,32,35,37H,2-7,14-21,23H2,1H3,(H2,31,34)(H,33,38)/p+1/fC30H49N6O3/h32-33H,31H2/q+1
InChI_3D	1S/C30H48N6O3/c1-2-3-4-5-6-7-17-33-30(38)36-19-15-26(16-20-36)35-25-10-8-24(9-11-25)14-18-32-21-27(37)23-39-28-12-13-29(31)34-22-28/h8-13,22,26-27,32,35,37H,2-7,14-21,23H2,1H3,(H2,31,34)(H,33,38)/p+1/t27-/m0/s1
AuxInfo	1/1/N:18,20,21,22,23,24,25,1,2,3,4,5,6,19,13,14,27,26,15,16,28,7,29,8,9,17,30,10,11,12,33,36,35,31,34,32,38,37,39/E:(8,9)(10,11)(15,16)(19,20)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s18;s20;s21;s22;s23;s24;s19;s25;;;s28s29;s7d11;s12s15s16;s11;s9s17;s12s27;s26s28;d12;s30;s10s29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s33;s34;s35;s36;s38;s36;/rC:7.7986,4.4875,0;8.6639,2.9837,0;8.6699,4.9888,0;9.5352,3.485,0;;-.8675,.4975,0;.8675,1.5027,0;7.8,3.4874,0;9.5426,4.4901,0;.8675,.4975,0;-.8675,1.5027,0;12.348,9.044,0;10.0675,7.6778,0;11.3961,6.5619,0;10.714,8.4475,0;12.0426,7.3316,0;10.4118,6.7389,0;18.478,14.9958,0;6.9333,2.9887,0;17.8348,14.23,0;17.1917,13.4643,0;16.5485,12.6986,0;15.9054,11.9328,0;15.2622,11.1671,0;14.619,10.4014,0;6.0665,2.49,0;13.9759,9.6356,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;11.7049,8.2783,0;-1.735,2.0001,0;10.4093,4.9889,0;13.3327,8.8699,0;5.1998,1.9912,0;12.0064,9.9839,0;3.965,.127,0;1.7328,-.0038,0;7.3656,4.7375,0;8.6625,2.4837,0;8.6691,5.4888,0;9.9671,3.2331,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.6349,7.4271,0;9.746,8.0606,0;11.8287,6.3112,0;11.2239,6.0924,0;10.2807,8.6968,0;10.8834,8.9179,0;12.4767,7.5797,0;12.3631,6.9478,0;9.9195,6.6518,0;18.8609,14.6742,0;18.0951,15.3174,0;18.7996,15.3786,0;7.1827,2.5553,0;6.6839,3.4221,0;17.452,14.5516,0;18.2177,13.9085,0;16.8088,13.7859,0;17.5745,13.1427,0;16.1657,13.0202,0;16.9314,12.377,0;15.5225,12.2544,0;16.2882,11.6113,0;14.8793,11.4887,0;15.6451,10.8455,0;14.2362,10.723,0;15.0019,10.0798,0;6.3159,2.0566,0;5.8172,2.9233,0;13.593,9.9572,0;14.3588,9.3141,0;4.0837,1.9258,0;4.5824,1.0591,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;-2.1673,1.7489,0;-1.7365,2.5001,0;10.842,4.7382,0;13.5035,8.4,0;5.4492,1.5578,0;4.465,.1263,0;4.9504,2.4246,0;
Duplicates	CHEMBL107591_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p7.sdf