CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111550_s0_p7 (12595)

Formula C₂₀H₃₂NO₃S

MW 366.54

InChIKey GYEBDAYJLRHFBT-JIPZPNRNNA-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 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.0873

PSA 79.21

MR 107.265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.19535

PM7_Total_Energy_ev -4131.70461

PM7_Electronic_Energy_ev -37325.27552

PM7_Dipole_Debye 10.93349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.641

PM7_LUMO_Energy_ev -3.172

PM7_COSMO_Area_square_ang 370.39

PM7_COSMO_Volue_cubic_ang 469.92

PM7_Electron_Affinity_ev 3.172

PM7_Ionization_Energy_ev 11.641

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -7.4065

PM7_Electronigativity_ev 7.4065

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 6.4772986480103905

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

SMILES c1cscc1C(C(=O)OCC[NH+]2CCCCCC2)(C3CCCCC3)O

Canonical_SMILES O=C([C@](c1ccsc1)(C1CCCCC1)O)OCC[NH+]1CCCCCC1

InChI 1/C20H31NO3S/c22-19(24-14-13-21-11-6-1-2-7-12-21)20(23,18-10-15-25-16-18)17-8-4-3-5-9-17/h10,15-17,23H,1-9,11-14H2/p+1/fC20H32NO3S/h21H/q+1

InChI_3D 1S/C20H31NO3S/c22-19(24-14-13-21-11-6-1-2-7-12-21)20(23,18-10-15-25-16-18)17-8-4-3-5-9-17/h10,15-17,23H,1-9,11-14H2/p+1/t20-/m1/s1

AuxInfo 1/1/N:7,8,6,9,10,11,12,13,14,1,15,16,18,19,2,3,17,4,5,20,21,22,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;;s18;s4s5s17;s15s16s18;d5;s20;s5s19;s2s3;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;s23;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;-3.9984,6.5963,0;-1.7801,5.1543,0;-.4783,7.4337,0;-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 CHEMBL111550_s0_p7;CHEMBL1203043_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111550_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111550_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111550_s0_p7.sdf

Formula	C₂₀H₃₂NO₃S
MW	366.54
InChIKey	GYEBDAYJLRHFBT-JIPZPNRNNA-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	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.0873
PSA	79.21
MR	107.265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.19535
PM7_Total_Energy_ev	-4131.70461
PM7_Electronic_Energy_ev	-37325.27552
PM7_Dipole_Debye	10.93349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.641
PM7_LUMO_Energy_ev	-3.172
PM7_COSMO_Area_square_ang	370.39
PM7_COSMO_Volue_cubic_ang	469.92
PM7_Electron_Affinity_ev	3.172
PM7_Ionization_Energy_ev	11.641
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-7.4065
PM7_Electronigativity_ev	7.4065
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	6.4772986480103905
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl (2~{R})-2-cyclohexyl-2-hydroxy-2-(3-thienyl)acetate
SMILES	c1cscc1C(C(=O)OCC[NH+]2CCCCCC2)(C3CCCCC3)O
Canonical_SMILES	O=C([C@](c1ccsc1)(C1CCCCC1)O)OCC[NH+]1CCCCCC1
InChI	1/C20H31NO3S/c22-19(24-14-13-21-11-6-1-2-7-12-21)20(23,18-10-15-25-16-18)17-8-4-3-5-9-17/h10,15-17,23H,1-9,11-14H2/p+1/fC20H32NO3S/h21H/q+1
InChI_3D	1S/C20H31NO3S/c22-19(24-14-13-21-11-6-1-2-7-12-21)20(23,18-10-15-25-16-18)17-8-4-3-5-9-17/h10,15-17,23H,1-9,11-14H2/p+1/t20-/m1/s1
AuxInfo	1/1/N:7,8,6,9,10,11,12,13,14,1,15,16,18,19,2,3,17,4,5,20,21,22,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;;s18;s4s5s17;s15s16s18;d5;s20;s5s19;s2s3;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;s23;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;-3.9984,6.5963,0;-1.7801,5.1543,0;-.4783,7.4337,0;-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	CHEMBL111550_s0_p7;CHEMBL1203043_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111550_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111550_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111550_s0_p7.sdf