CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107129_p0 (7577)

Formula C₃₄H₅₁N₅O₅

MW 609.81

InChIKey CWGYJBGNFPFHHN-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 3.52

logP 5.726

PSA 135.19

MR 182.62

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.66064

PM7_Total_Energy_ev -7273.52962

PM7_Electronic_Energy_ev -77064.25133

PM7_Dipole_Debye 6.67221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 619.79

PM7_COSMO_Volue_cubic_ang 789.49

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.3033583674513816

OPENEYE_Name 4-[4-[2-[[(2~{S})-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(COc2ccc(c3c2CCC(=O)N3)O)O)NC4CCN(CC4)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(c2c1CCC(=O)N2)O)O

InChI 1/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/f/h36,38H

InChI_3D 1S/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/t28-/m0/s1

AuxInfo 1/1/N:22,24,25,26,27,28,29,1,2,3,4,15,6,5,16,23,17,18,31,30,19,20,32,33,8,10,21,34,7,12,11,13,9,14,39,38,37,35,36,43,42,40,41,44/E:(8,9)(10,11)(17,18)(21,22)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s7;s13s15;;;s17;s18;s17s18;;s8;s22;s24;s25;s26;s27;s28;s23;s29;;;s32s33;s9s13;s14s19s20;s10s21;s14s31;s30s32;d13;d14;s12;s34;s11s33;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;s39;s42;s43;/rC:-1.719,-6.9996,0;-3.454,-7.0014,0;-1.7179,-8.0048,0;-3.4529,-8.0066,0;;0,1.0089,0;1.7371,0,0;-2.587,-6.503,0;1.7414,1.0089,0;-2.5848,-8.5134,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;-.0319,-13.2135,0;2.6039,-.5053,0;3.4805,-.0073,0;-.0816,-10.5556,0;-1.7108,-11.1523,0;.2641,-11.4994,0;-1.365,-12.0962,0;-1.0673,-10.3868,0;3.7047,-20.8971,0;-2.5881,-5.503,0;3.3608,-19.9581,0;3.0168,-19.0191,0;2.6729,-18.0801,0;2.329,-17.1411,0;1.985,-16.2022,0;1.6411,-15.2632,0;-2.5891,-4.503,0;1.2972,-14.3242,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-.3758,-12.2745,0;-2.5838,-9.5134,0;.9532,-13.3852,0;-2.5902,-3.503,0;4.3535,1.4968,0;-.6731,-13.9809,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-1.2866,-6.7485,0;-3.8869,-6.7513,0;-1.2839,-8.253,0;-3.8864,-8.2558,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.0836,-10.0556,0;.4105,-10.4673,0;-2.1435,-11.4028,0;-2.0322,-10.7693,0;.6961,-11.2477,0;.5878,-11.8805,0;-1.366,-12.5962,0;-1.8574,-12.183,0;-.8977,-9.9164,0;4.1742,-20.7252,0;3.2352,-21.0691,0;3.8767,-21.3666,0;-3.0881,-5.5035,0;-2.0881,-5.5025,0;2.8913,-20.1301,0;3.8303,-19.7862,0;2.5473,-19.1911,0;3.4863,-18.8472,0;2.2034,-18.2521,0;3.1424,-17.9082,0;1.8595,-17.3131,0;2.7985,-16.9692,0;1.5155,-16.3741,0;2.4545,-16.0302,0;1.1716,-15.4351,0;2.1106,-15.0912,0;-2.0891,-4.5025,0;-3.0891,-4.5035,0;.8277,-14.4961,0;1.7667,-14.1522,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-3.0165,-9.7639,0;1.2739,-13.0015,0;-3.0235,-3.2535,0;.4377,2.7685,0;-.6078,-3.7999,0;

Duplicates CHEMBL107129_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p0.sdf

Formula	C₃₄H₅₁N₅O₅
MW	609.81
InChIKey	CWGYJBGNFPFHHN-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	3.52
logP	5.726
PSA	135.19
MR	182.62
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.66064
PM7_Total_Energy_ev	-7273.52962
PM7_Electronic_Energy_ev	-77064.25133
PM7_Dipole_Debye	6.67221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	619.79
PM7_COSMO_Volue_cubic_ang	789.49
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.3033583674513816
OPENEYE_Name	4-[4-[2-[[(2~{S})-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(c3c2CCC(=O)N3)O)O)NC4CCN(CC4)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(c2c1CCC(=O)N2)O)O
InChI	1/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/f/h36,38H
InChI_3D	1S/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/t28-/m0/s1
AuxInfo	1/1/N:22,24,25,26,27,28,29,1,2,3,4,15,6,5,16,23,17,18,31,30,19,20,32,33,8,10,21,34,7,12,11,13,9,14,39,38,37,35,36,43,42,40,41,44/E:(8,9)(10,11)(17,18)(21,22)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s7;s13s15;;;s17;s18;s17s18;;s8;s22;s24;s25;s26;s27;s28;s23;s29;;;s32s33;s9s13;s14s19s20;s10s21;s14s31;s30s32;d13;d14;s12;s34;s11s33;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;s39;s42;s43;/rC:-1.719,-6.9996,0;-3.454,-7.0014,0;-1.7179,-8.0048,0;-3.4529,-8.0066,0;;0,1.0089,0;1.7371,0,0;-2.587,-6.503,0;1.7414,1.0089,0;-2.5848,-8.5134,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;-.0319,-13.2135,0;2.6039,-.5053,0;3.4805,-.0073,0;-.0816,-10.5556,0;-1.7108,-11.1523,0;.2641,-11.4994,0;-1.365,-12.0962,0;-1.0673,-10.3868,0;3.7047,-20.8971,0;-2.5881,-5.503,0;3.3608,-19.9581,0;3.0168,-19.0191,0;2.6729,-18.0801,0;2.329,-17.1411,0;1.985,-16.2022,0;1.6411,-15.2632,0;-2.5891,-4.503,0;1.2972,-14.3242,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-.3758,-12.2745,0;-2.5838,-9.5134,0;.9532,-13.3852,0;-2.5902,-3.503,0;4.3535,1.4968,0;-.6731,-13.9809,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-1.2866,-6.7485,0;-3.8869,-6.7513,0;-1.2839,-8.253,0;-3.8864,-8.2558,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.0836,-10.0556,0;.4105,-10.4673,0;-2.1435,-11.4028,0;-2.0322,-10.7693,0;.6961,-11.2477,0;.5878,-11.8805,0;-1.366,-12.5962,0;-1.8574,-12.183,0;-.8977,-9.9164,0;4.1742,-20.7252,0;3.2352,-21.0691,0;3.8767,-21.3666,0;-3.0881,-5.5035,0;-2.0881,-5.5025,0;2.8913,-20.1301,0;3.8303,-19.7862,0;2.5473,-19.1911,0;3.4863,-18.8472,0;2.2034,-18.2521,0;3.1424,-17.9082,0;1.8595,-17.3131,0;2.7985,-16.9692,0;1.5155,-16.3741,0;2.4545,-16.0302,0;1.1716,-15.4351,0;2.1106,-15.0912,0;-2.0891,-4.5025,0;-3.0891,-4.5035,0;.8277,-14.4961,0;1.7667,-14.1522,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-3.0165,-9.7639,0;1.2739,-13.0015,0;-3.0235,-3.2535,0;.4377,2.7685,0;-.6078,-3.7999,0;
Duplicates	CHEMBL107129_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p0.sdf