CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107591_p0 (8102)

Formula C₃₀H₄₈N₆O₃

MW 540.75

InChIKey DITLKAVAKWGCTE-REWPNYGWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 5.5561

PSA 124.77

MR 162.696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.85432

PM7_Total_Energy_ev -6336.29174

PM7_Electronic_Energy_ev -68903.44463

PM7_Dipole_Debye 5.27467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.721

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 531.42

PM7_COSMO_Volue_cubic_ang 728.65

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 7.721

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -3.915

PM7_Electronigativity_ev 3.915

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 2.013560825013137

OPENEYE_Name 4-[4-[2-[[(2~{S})-3-[(6-amino-3-pyridyl)oxy]-2-hydroxy-propyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(COc2ccc(nc2)N)O)NC3CCN(CC3)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[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)/f/h33H,31H2

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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.7913,-.5126,0;8.661,.9887,0;8.6611,-1.0164,0;9.5308,.4849,0;;-.8675,.4975,0;.8675,1.5027,0;7.7957,.4875,0;9.5353,-.5203,0;.8675,.4975,0;-.8675,1.5027,0;12.3275,-5.0823,0;10.051,-3.7094,0;11.3828,-2.5974,0;10.6953,-4.481,0;12.0271,-3.369,0;10.3981,-2.7715,0;17.1107,-12.1619,0;6.9304,.9887,0;16.4698,-11.3943,0;15.8288,-10.6267,0;15.1879,-9.8591,0;14.547,-9.0915,0;13.906,-8.3239,0;13.2651,-7.5564,0;6.0651,1.49,0;12.6242,-6.7888,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;11.6866,-4.3147,0;-1.735,2.0001,0;10.4006,-1.0215,0;11.9832,-6.0212,0;5.1998,1.9912,0;13.3127,-4.911,0;3.965,.127,0;1.7328,-.0038,0;7.3576,-.7613,0;8.661,1.4887,0;8.6589,-1.5164,0;9.9635,.7355,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.6191,-3.4575,0;9.7283,-4.0913,0;11.8162,-2.348,0;11.212,-2.1275,0;10.2612,-4.7291,0;10.8633,-4.9519,0;12.4605,-3.6183,0;12.3486,-2.9861,0;9.9059,-2.683,0;16.7269,-12.4824,0;17.4945,-11.8415,0;17.4312,-12.5457,0;6.6798,.5561,0;7.181,1.4214,0;16.8536,-11.0739,0;16.086,-11.7148,0;16.2126,-10.3063,0;15.445,-10.9472,0;15.5717,-9.5387,0;14.8041,-10.1796,0;14.9308,-8.7711,0;14.1632,-9.412,0;14.2898,-8.0035,0;13.5222,-8.6444,0;13.6489,-7.2359,0;12.8813,-7.8768,0;5.8145,1.0573,0;6.3157,1.9226,0;13.008,-6.4683,0;12.2404,-7.1092,0;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;10.834,-.7722,0;11.4906,-6.1068,0;5.2005,2.4912,0;4.465,.1263,0;

Duplicates CHEMBL107591_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p0.sdf

Formula	C₃₀H₄₈N₆O₃
MW	540.75
InChIKey	DITLKAVAKWGCTE-REWPNYGWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	5.5561
PSA	124.77
MR	162.696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.85432
PM7_Total_Energy_ev	-6336.29174
PM7_Electronic_Energy_ev	-68903.44463
PM7_Dipole_Debye	5.27467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.721
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	531.42
PM7_COSMO_Volue_cubic_ang	728.65
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	7.721
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-3.915
PM7_Electronigativity_ev	3.915
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	2.013560825013137
OPENEYE_Name	4-[4-[2-[[(2~{S})-3-[(6-amino-3-pyridyl)oxy]-2-hydroxy-propyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(nc2)N)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[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)/f/h33H,31H2
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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.7913,-.5126,0;8.661,.9887,0;8.6611,-1.0164,0;9.5308,.4849,0;;-.8675,.4975,0;.8675,1.5027,0;7.7957,.4875,0;9.5353,-.5203,0;.8675,.4975,0;-.8675,1.5027,0;12.3275,-5.0823,0;10.051,-3.7094,0;11.3828,-2.5974,0;10.6953,-4.481,0;12.0271,-3.369,0;10.3981,-2.7715,0;17.1107,-12.1619,0;6.9304,.9887,0;16.4698,-11.3943,0;15.8288,-10.6267,0;15.1879,-9.8591,0;14.547,-9.0915,0;13.906,-8.3239,0;13.2651,-7.5564,0;6.0651,1.49,0;12.6242,-6.7888,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;11.6866,-4.3147,0;-1.735,2.0001,0;10.4006,-1.0215,0;11.9832,-6.0212,0;5.1998,1.9912,0;13.3127,-4.911,0;3.965,.127,0;1.7328,-.0038,0;7.3576,-.7613,0;8.661,1.4887,0;8.6589,-1.5164,0;9.9635,.7355,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.6191,-3.4575,0;9.7283,-4.0913,0;11.8162,-2.348,0;11.212,-2.1275,0;10.2612,-4.7291,0;10.8633,-4.9519,0;12.4605,-3.6183,0;12.3486,-2.9861,0;9.9059,-2.683,0;16.7269,-12.4824,0;17.4945,-11.8415,0;17.4312,-12.5457,0;6.6798,.5561,0;7.181,1.4214,0;16.8536,-11.0739,0;16.086,-11.7148,0;16.2126,-10.3063,0;15.445,-10.9472,0;15.5717,-9.5387,0;14.8041,-10.1796,0;14.9308,-8.7711,0;14.1632,-9.412,0;14.2898,-8.0035,0;13.5222,-8.6444,0;13.6489,-7.2359,0;12.8813,-7.8768,0;5.8145,1.0573,0;6.3157,1.9226,0;13.008,-6.4683,0;12.2404,-7.1092,0;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;10.834,-.7722,0;11.4906,-6.1068,0;5.2005,2.4912,0;4.465,.1263,0;
Duplicates	CHEMBL107591_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107591_p0.sdf