CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100401_p0 (423)

Formula C₃₁H₃₇N₃O₆

MW 547.65

InChIKey LXAUKCJMLZTEBM-SWQYCRJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.42

logP 4.8581

PSA 100.57

MR 161.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.02103

PM7_Total_Energy_ev -6636.32584

PM7_Electronic_Energy_ev -67533.34145

PM7_Dipole_Debye 4.66228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 533.92

PM7_COSMO_Volue_cubic_ang 687.8

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.144

PM7_Electronigativity_ev 4.144

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.212981443298969

OPENEYE_Name 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]amino]phenoxy]butanoic acid

SMILES c1ccc(c(c1)N2CCN(CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)O)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O

InChI 1/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/f/h32,35H

InChI_3D 1S/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)

AuxInfo 1/1/N:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,36,37,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)(35,36)/F:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,37,36,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s27;s28;s14s21s22;s23s24s29;s15s19;d19;d20;s20;s17s25;s16s31;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s37;/rC:1.7395,-2.9977,0;6.0696,10.5231,0;.8763,-3.5027,0;6.9386,10.0281,0;3.4774,6.0178,0;2.6099,7.5203,0;1.7394,-1.9976,0;5.2036,10.023,0;.0043,-3.0027,0;6.9415,9.0229,0;2.6069,5.5152,0;1.7394,7.0177,0;3.4745,7.0178,0;.8674,-1.4976,0;5.2065,9.0178,0;1.7334,6.0126,0;-.0046,-1.9976,0;6.0755,8.5127,0;4.3405,7.5178,0;9.5485,5.5229,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;8.681,6.0203,0;7.8135,6.5178,0;.8674,3.5126,0;.8674,2.5126,0;6.946,7.0152,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,8.5178,0;5.2065,7.0178,0;9.5514,4.5229,0;10.413,6.0254,0;-.8721,-1.5002,0;.8674,5.5126,0;6.0785,7.5127,0;2.1732,-3.2464,0;6.0681,11.0231,0;.8785,-4.0027,0;7.3705,10.28,0;3.9108,5.7684,0;2.6106,8.0203,0;2.172,-1.747,0;4.7702,10.2723,0;-.4272,-3.2553,0;7.376,8.7755,0;2.6083,5.0152,0;1.3071,7.269,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;8.4323,5.5866,0;8.9297,6.4541,0;7.5648,6.084,0;8.0622,6.9515,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;6.6973,6.5815,0;7.1947,7.449,0;.3674,4.5126,0;1.3674,4.5126,0;3.9075,8.7678,0;10.8468,5.7767,0;

Duplicates CHEMBL100401_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.sdf

Formula	C₃₁H₃₇N₃O₆
MW	547.65
InChIKey	LXAUKCJMLZTEBM-SWQYCRJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.42
logP	4.8581
PSA	100.57
MR	161.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.02103
PM7_Total_Energy_ev	-6636.32584
PM7_Electronic_Energy_ev	-67533.34145
PM7_Dipole_Debye	4.66228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	533.92
PM7_COSMO_Volue_cubic_ang	687.8
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.144
PM7_Electronigativity_ev	4.144
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.212981443298969
OPENEYE_Name	4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]amino]phenoxy]butanoic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)O)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O
InChI	1/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/f/h32,35H
InChI_3D	1S/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)
AuxInfo	1/1/N:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,36,37,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)(35,36)/F:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,37,36,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s27;s28;s14s21s22;s23s24s29;s15s19;d19;d20;s20;s17s25;s16s31;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s37;/rC:1.7395,-2.9977,0;6.0696,10.5231,0;.8763,-3.5027,0;6.9386,10.0281,0;3.4774,6.0178,0;2.6099,7.5203,0;1.7394,-1.9976,0;5.2036,10.023,0;.0043,-3.0027,0;6.9415,9.0229,0;2.6069,5.5152,0;1.7394,7.0177,0;3.4745,7.0178,0;.8674,-1.4976,0;5.2065,9.0178,0;1.7334,6.0126,0;-.0046,-1.9976,0;6.0755,8.5127,0;4.3405,7.5178,0;9.5485,5.5229,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;8.681,6.0203,0;7.8135,6.5178,0;.8674,3.5126,0;.8674,2.5126,0;6.946,7.0152,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,8.5178,0;5.2065,7.0178,0;9.5514,4.5229,0;10.413,6.0254,0;-.8721,-1.5002,0;.8674,5.5126,0;6.0785,7.5127,0;2.1732,-3.2464,0;6.0681,11.0231,0;.8785,-4.0027,0;7.3705,10.28,0;3.9108,5.7684,0;2.6106,8.0203,0;2.172,-1.747,0;4.7702,10.2723,0;-.4272,-3.2553,0;7.376,8.7755,0;2.6083,5.0152,0;1.3071,7.269,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;8.4323,5.5866,0;8.9297,6.4541,0;7.5648,6.084,0;8.0622,6.9515,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;6.6973,6.5815,0;7.1947,7.449,0;.3674,4.5126,0;1.3674,4.5126,0;3.9075,8.7678,0;10.8468,5.7767,0;
Duplicates	CHEMBL100401_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.sdf