CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104481_p0 (4658)

Formula C₂₉H₄₂N₄O₄

MW 510.68

InChIKey AGOJNUPIGRPSJZ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

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 1

XLogP3 0

XLogP 3.19

logP 4.6755

PSA 106.09

MR 150.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.36232

PM7_Total_Energy_ev -6055.22095

PM7_Electronic_Energy_ev -61024.89985

PM7_Dipole_Debye 7.15501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.833

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 510.26

PM7_COSMO_Volue_cubic_ang 661.61

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 7.833

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -3.876

PM7_Electronigativity_ev 3.876

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 1.8983290371493555

OPENEYE_Name ~{N}-cyclohexyl-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)NC4CCCCC4

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NC1CCCCC1

InChI 1/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/f/h32H

InChI_3D 1S/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/t27-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,25,19,20,26,21,22,27,28,9,23,10,24,11,29,12,13,33,31,32,30,35,36,34,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s9;s25;;;s27s28;s13s21s22;s10s24;s13s23;s26s27;d13;s11;s29;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s35;s36;/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;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;;-.2517,-5.1089,0;-.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;-.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;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-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;-.3733,5.1755,0;-.321,-.3833,0;.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;-.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 CHEMBL104481_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p0.sdf

Formula	C₂₉H₄₂N₄O₄
MW	510.68
InChIKey	AGOJNUPIGRPSJZ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
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	1
XLogP3	0
XLogP	3.19
logP	4.6755
PSA	106.09
MR	150.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.36232
PM7_Total_Energy_ev	-6055.22095
PM7_Electronic_Energy_ev	-61024.89985
PM7_Dipole_Debye	7.15501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.833
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	510.26
PM7_COSMO_Volue_cubic_ang	661.61
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	7.833
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-3.876
PM7_Electronigativity_ev	3.876
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	1.8983290371493555
OPENEYE_Name	~{N}-cyclohexyl-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)NC4CCCCC4
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NC1CCCCC1
InChI	1/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/f/h32H
InChI_3D	1S/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/t27-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,25,19,20,26,21,22,27,28,9,23,10,24,11,29,12,13,33,31,32,30,35,36,34,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s9;s25;;;s27s28;s13s21s22;s10s24;s13s23;s26s27;d13;s11;s29;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s35;s36;/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;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;;-.2517,-5.1089,0;-.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;-.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;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-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;-.3733,5.1755,0;-.321,-.3833,0;.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;-.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	CHEMBL104481_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p0.sdf