CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107633_p0 (8158)

Formula C₂₆H₃₈N₄O₄

MW 470.61

InChIKey SNGZVYWWNAMYLG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 2.08

logP 3.7512

PSA 106.09

MR 138.485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.18985

PM7_Total_Energy_ev -5632.48336

PM7_Electronic_Energy_ev -54669.06195

PM7_Dipole_Debye 6.28202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.813

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 471.72

PM7_COSMO_Volue_cubic_ang 613.38

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 7.813

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -3.8695

PM7_Electronigativity_ev 3.8695

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 1.8984443070876125

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

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

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NC(C)C

InChI 1/C26H38N4O4/c1-19(2)28-26(33)30-15-12-22(13-16-30)29-21-5-3-20(4-6-21)11-14-27-17-24(32)18-34-25-9-7-23(31)8-10-25/h3-10,19,22,24,27,29,31-32H,11-18H2,1-2H3,(H,28,33)/f/h28H

InChI_3D 1S/C26H38N4O4/c1-19(2)28-26(33)30-15-12-22(13-16-30)29-21-5-3-20(4-6-21)11-14-27-17-24(32)18-34-25-9-7-23(31)8-10-25/h3-10,19,22,24,27,29,31-32H,11-18H2,1-2H3,(H,28,33)/t24-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,21,14,15,22,16,17,23,24,25,9,10,18,11,26,12,13,30,29,28,27,32,33,31,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s9;s21;;;s19s20;s23s24;s13s16s17;s10s18;s13s25;s22s23;d13;s11;s26;s12s24;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;s26;s28;s29;s30;s32;s33;/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;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.134,4.5104,0;-1.866,4.5104,0;-.2517,-5.1089,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;-.866,4.5104,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;.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;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;.218,-5.2803,0;-.7214,-4.9374,0;-.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;-.866,5.0104,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.299,3.2604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;

Duplicates CHEMBL107633_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107633_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107633_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107633_p0.sdf

Formula	C₂₆H₃₈N₄O₄
MW	470.61
InChIKey	SNGZVYWWNAMYLG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	2.08
logP	3.7512
PSA	106.09
MR	138.485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.18985
PM7_Total_Energy_ev	-5632.48336
PM7_Electronic_Energy_ev	-54669.06195
PM7_Dipole_Debye	6.28202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.813
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	471.72
PM7_COSMO_Volue_cubic_ang	613.38
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	7.813
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-3.8695
PM7_Electronigativity_ev	3.8695
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	1.8984443070876125
OPENEYE_Name	4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-~{N}-isopropyl-piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NC(C)C
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NC(C)C
InChI	1/C26H38N4O4/c1-19(2)28-26(33)30-15-12-22(13-16-30)29-21-5-3-20(4-6-21)11-14-27-17-24(32)18-34-25-9-7-23(31)8-10-25/h3-10,19,22,24,27,29,31-32H,11-18H2,1-2H3,(H,28,33)/f/h28H
InChI_3D	1S/C26H38N4O4/c1-19(2)28-26(33)30-15-12-22(13-16-30)29-21-5-3-20(4-6-21)11-14-27-17-24(32)18-34-25-9-7-23(31)8-10-25/h3-10,19,22,24,27,29,31-32H,11-18H2,1-2H3,(H,28,33)/t24-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,21,14,15,22,16,17,23,24,25,9,10,18,11,26,12,13,30,29,28,27,32,33,31,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s9;s21;;;s19s20;s23s24;s13s16s17;s10s18;s13s25;s22s23;d13;s11;s26;s12s24;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;s26;s28;s29;s30;s32;s33;/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;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.134,4.5104,0;-1.866,4.5104,0;-.2517,-5.1089,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;-.866,4.5104,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;.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;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;.218,-5.2803,0;-.7214,-4.9374,0;-.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;-.866,5.0104,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.299,3.2604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;
Duplicates	CHEMBL107633_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107633_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107633_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107633_p0.sdf