CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108061_p0 (8625)

Formula C₂₇H₄₀N₄O₄

MW 484.64

InChIKey BSOKXUINEVUBBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.7041

PSA 97.3

MR 143.386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.73937

PM7_Total_Energy_ev -5782.07607

PM7_Electronic_Energy_ev -57340.56073

PM7_Dipole_Debye 6.36253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.773

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 484.88

PM7_COSMO_Volue_cubic_ang 629.66

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 7.773

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -3.8635

PM7_Electronigativity_ev 3.8635

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 1.9090206228417956

OPENEYE_Name ~{N},~{N}-diethyl-4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(cc1)O)O)CC

InChI 1/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3

InChI_3D 1S/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3/t25-/m0/s1

AuxInfo 1/0/N:19,20,22,23,1,2,3,4,5,6,7,8,21,14,15,24,16,17,25,26,9,10,18,11,27,12,13,30,29,31,28,33,34,32,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s9;s19;s20;s21;;;s25s26;s13s16s17;s10s18;s24s25;s13s22s23;d13;s11;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s33;s34;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-.046,-12.1173,0;1.5838,-12.7123,0;.2987,-11.1731,0;1.9285,-11.768,0;.0912,-4.1695,0;.7807,-2.281,0;.5983,-12.8821,0;1.2877,-10.9936,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5981,3.2604,0;-.866,6.2604,0;-.2517,-5.1089,0;-1.7321,3.7604,0;-.866,5.2604,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.9376,-6.9876,0;-.866,4.2604,0;.866,4.2604,0;.2553,-13.8215,0;1.1132,-7.8789,0;1.6306,-10.0543,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.5384,-12.2044,0;1.9042,-13.0961,0;-.0235,-10.7907,0;2.4212,-11.6831,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-3.0311,3.0104,0;-1.366,6.2604,0;-.366,6.2604,0;-.866,6.7604,0;.218,-5.2803,0;-.7214,-4.9374,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-.6788,-8.0753,0;.0878,-7.4332,0;1.3719,-8.9666,0;.6052,-9.6086,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;

Duplicates CHEMBL108061_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p0.sdf

Formula	C₂₇H₄₀N₄O₄
MW	484.64
InChIKey	BSOKXUINEVUBBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.7041
PSA	97.3
MR	143.386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.73937
PM7_Total_Energy_ev	-5782.07607
PM7_Electronic_Energy_ev	-57340.56073
PM7_Dipole_Debye	6.36253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.773
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	484.88
PM7_COSMO_Volue_cubic_ang	629.66
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	7.773
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-3.8635
PM7_Electronigativity_ev	3.8635
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	1.9090206228417956
OPENEYE_Name	~{N},~{N}-diethyl-4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(cc1)O)O)CC
InChI	1/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3
InChI_3D	1S/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3/t25-/m0/s1
AuxInfo	1/0/N:19,20,22,23,1,2,3,4,5,6,7,8,21,14,15,24,16,17,25,26,9,10,18,11,27,12,13,30,29,31,28,33,34,32,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s9;s19;s20;s21;;;s25s26;s13s16s17;s10s18;s24s25;s13s22s23;d13;s11;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s33;s34;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-.046,-12.1173,0;1.5838,-12.7123,0;.2987,-11.1731,0;1.9285,-11.768,0;.0912,-4.1695,0;.7807,-2.281,0;.5983,-12.8821,0;1.2877,-10.9936,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5981,3.2604,0;-.866,6.2604,0;-.2517,-5.1089,0;-1.7321,3.7604,0;-.866,5.2604,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.9376,-6.9876,0;-.866,4.2604,0;.866,4.2604,0;.2553,-13.8215,0;1.1132,-7.8789,0;1.6306,-10.0543,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.5384,-12.2044,0;1.9042,-13.0961,0;-.0235,-10.7907,0;2.4212,-11.6831,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-3.0311,3.0104,0;-1.366,6.2604,0;-.366,6.2604,0;-.866,6.7604,0;.218,-5.2803,0;-.7214,-4.9374,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-.6788,-8.0753,0;.0878,-7.4332,0;1.3719,-8.9666,0;.6052,-9.6086,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;
Duplicates	CHEMBL108061_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p0.sdf