CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106022_p0 (6307)

Formula C₃₁H₄₈N₄O₄

MW 540.74

InChIKey HPRDHOSSXGIXHM-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.51

logP 5.7033

PSA 106.09

MR 162.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.23568

PM7_Total_Energy_ev -6382.0503

PM7_Electronic_Energy_ev -68798.40748

PM7_Dipole_Debye 6.28486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.807

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 532.51

PM7_COSMO_Volue_cubic_ang 730.17

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 7.807

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -3.8655

PM7_Electronigativity_ev 3.8655

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 1.895482715971077

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

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

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

InChI 1/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/f/h33H

InChI_3D 1S/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/t29-/m0/s1

AuxInfo 1/1/N:19,21,22,23,24,25,26,1,2,3,4,5,6,7,8,20,14,15,28,27,16,17,29,30,9,10,18,11,31,12,13,35,34,33,32,37,38,36,39/E:(8,9)(10,11)(12,13)(14,15)(17,18)(21,22)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s19;s21;s22;s23;s24;s25;s20;s26;;;s29s30;s13s16s17;s10s18;s13s28;s27s29;d13;s11;s31;s12s30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s37;s38;/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;;-7.7942,.2604,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;.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;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-.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;-.866,4.7604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;

Duplicates CHEMBL106022_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p0.sdf

Formula	C₃₁H₄₈N₄O₄
MW	540.74
InChIKey	HPRDHOSSXGIXHM-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.51
logP	5.7033
PSA	106.09
MR	162.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.23568
PM7_Total_Energy_ev	-6382.0503
PM7_Electronic_Energy_ev	-68798.40748
PM7_Dipole_Debye	6.28486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.807
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	532.51
PM7_COSMO_Volue_cubic_ang	730.17
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	7.807
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-3.8655
PM7_Electronigativity_ev	3.8655
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	1.895482715971077
OPENEYE_Name	4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(cc1)O)O
InChI	1/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/f/h33H
InChI_3D	1S/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/t29-/m0/s1
AuxInfo	1/1/N:19,21,22,23,24,25,26,1,2,3,4,5,6,7,8,20,14,15,28,27,16,17,29,30,9,10,18,11,31,12,13,35,34,33,32,37,38,36,39/E:(8,9)(10,11)(12,13)(14,15)(17,18)(21,22)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s19;s21;s22;s23;s24;s25;s20;s26;;;s29s30;s13s16s17;s10s18;s13s28;s27s29;d13;s11;s31;s12s30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s37;s38;/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;;-7.7942,.2604,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;.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;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-.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;-.866,4.7604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;
Duplicates	CHEMBL106022_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p0.sdf