CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109885_s0_p7 (10660)

Formula C₂₀H₃₂NO₄

MW 350.48

InChIKey UVKZGKWJDQEODA-CMKZAUHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.6188

PSA 64.11

MR 101.654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.85472

PM7_Total_Energy_ev -4249.57712

PM7_Electronic_Energy_ev -37925.83704

PM7_Dipole_Debye 13.54384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.797

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 355.67

PM7_COSMO_Volue_cubic_ang 461.33

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 11.797

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -7.7375

PM7_Electronigativity_ev 7.7375

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 7.373926130065279

OPENEYE_Name 2-(azepan-1-ium-1-yl)ethyl (2~{S})-2-cyclohexyl-2-(3-furyl)-2-hydroxy-acetate

SMILES c1cocc1C(C(=O)OCC[NH+]2CCCCCC2)(C3CCCCC3)O

Canonical_SMILES O=C([C@@](c1ccoc1)(C1CCCCC1)O)OCC[NH+]1CCCCCC1

InChI 1/C20H31NO4/c22-19(25-15-13-21-11-6-1-2-7-12-21)20(23,18-10-14-24-16-18)17-8-4-3-5-9-17/h10,14,16-17,23H,1-9,11-13,15H2/p+1/fC20H32NO4/h21H/q+1

InChI_3D 1S/C20H31NO4/c22-19(25-15-13-21-11-6-1-2-7-12-21)20(23,18-10-14-24-16-18)17-8-4-3-5-9-17/h10,14,16-17,23H,1-9,11-13,15H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:7,8,6,9,10,11,12,13,14,1,15,16,18,2,19,3,17,4,5,20,21,22,24,23,25/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;;s18;s4s5s17;s15s16s18;d5;s2s3;s20;s5s19;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s24;s21;/rC:-2.037,7.882,0;-1.0961,8.2205,0;-1.0413,6.6017,0;-2.0031,6.8811,0;-2.7707,5.0174,0;-6.7749,4.8113,0;;1.0058,-.0072,0;-6.2438,5.6587,0;-6.3118,3.925,0;-.6197,.7929,0;1.6419,.7688,0;-5.2394,5.6193,0;-5.3073,3.8857,0;-.3849,1.7722,0;1.4246,1.748,0;-4.7661,4.7326,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.3846,5.8068,0;.5218,2.194,0;-3.1475,4.0911,0;-.4783,7.4337,0;-3.9984,6.5963,0;-1.7801,5.1543,0;-2.4508,8.1626,0;-.9579,8.7011,0;-.8715,6.1314,0;-7.1705,4.5056,0;-7.1454,5.1471,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-6.707,5.8471,0;-6.1383,6.1474,0;-6.2448,3.4295,0;-6.7883,3.7735,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-5.3079,6.1146,0;-4.7638,5.7737,0;-4.8453,3.6946,0;-5.4143,3.3972,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3966,4.3957,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-3.8101,7.0594,0;.8379,2.5814,0;

Duplicates CHEMBL109885_s0_p7;CHEMBL1744133_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109885_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109885_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109885_s0_p7.sdf

Formula	C₂₀H₃₂NO₄
MW	350.48
InChIKey	UVKZGKWJDQEODA-CMKZAUHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.6188
PSA	64.11
MR	101.654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.85472
PM7_Total_Energy_ev	-4249.57712
PM7_Electronic_Energy_ev	-37925.83704
PM7_Dipole_Debye	13.54384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.797
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	355.67
PM7_COSMO_Volue_cubic_ang	461.33
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	11.797
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-7.7375
PM7_Electronigativity_ev	7.7375
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	7.373926130065279
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl (2~{S})-2-cyclohexyl-2-(3-furyl)-2-hydroxy-acetate
SMILES	c1cocc1C(C(=O)OCC[NH+]2CCCCCC2)(C3CCCCC3)O
Canonical_SMILES	O=C([C@@](c1ccoc1)(C1CCCCC1)O)OCC[NH+]1CCCCCC1
InChI	1/C20H31NO4/c22-19(25-15-13-21-11-6-1-2-7-12-21)20(23,18-10-14-24-16-18)17-8-4-3-5-9-17/h10,14,16-17,23H,1-9,11-13,15H2/p+1/fC20H32NO4/h21H/q+1
InChI_3D	1S/C20H31NO4/c22-19(25-15-13-21-11-6-1-2-7-12-21)20(23,18-10-14-24-16-18)17-8-4-3-5-9-17/h10,14,16-17,23H,1-9,11-13,15H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:7,8,6,9,10,11,12,13,14,1,15,16,18,2,19,3,17,4,5,20,21,22,24,23,25/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;;s18;s4s5s17;s15s16s18;d5;s2s3;s20;s5s19;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s24;s21;/rC:-2.037,7.882,0;-1.0961,8.2205,0;-1.0413,6.6017,0;-2.0031,6.8811,0;-2.7707,5.0174,0;-6.7749,4.8113,0;;1.0058,-.0072,0;-6.2438,5.6587,0;-6.3118,3.925,0;-.6197,.7929,0;1.6419,.7688,0;-5.2394,5.6193,0;-5.3073,3.8857,0;-.3849,1.7722,0;1.4246,1.748,0;-4.7661,4.7326,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.3846,5.8068,0;.5218,2.194,0;-3.1475,4.0911,0;-.4783,7.4337,0;-3.9984,6.5963,0;-1.7801,5.1543,0;-2.4508,8.1626,0;-.9579,8.7011,0;-.8715,6.1314,0;-7.1705,4.5056,0;-7.1454,5.1471,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-6.707,5.8471,0;-6.1383,6.1474,0;-6.2448,3.4295,0;-6.7883,3.7735,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-5.3079,6.1146,0;-4.7638,5.7737,0;-4.8453,3.6946,0;-5.4143,3.3972,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3966,4.3957,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-3.8101,7.0594,0;.8379,2.5814,0;
Duplicates	CHEMBL109885_s0_p7;CHEMBL1744133_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109885_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109885_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109885_s0_p7.sdf