CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111131 (12088)

Formula C₂₀H₂₅NS

MW 311.48

InChIKey XPWRGONBRTWFPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.93998

PSA 52.03

MR 96.943

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.67835

PM7_Total_Energy_ev -3157.05305

PM7_Electronic_Energy_ev -22817.4242

PM7_Dipole_Debye 3.86739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 387.71

PM7_COSMO_Volue_cubic_ang 424.42

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 2.513361060381235

OPENEYE_Name 7-[5-(3-phenylpropyl)-2-thienyl]heptanenitrile

SMILES C(#N)CCCCCCc1ccc(s1)CCCc2ccccc2

Canonical_SMILES N#CCCCCCCc1ccc(s1)CCCc1ccccc1

InChI 1/C20H25NS/c21-17-8-3-1-2-7-13-19-15-16-20(22-19)14-9-12-18-10-5-4-6-11-18/h4-6,10-11,15-16H,1-3,7-9,12-14H2

InChI_3D 1S/C20H25NS/c21-17-8-3-1-2-7-13-19-15-16-20(22-19)14-9-12-18-10-5-4-6-11-18/h4-6,10-11,15-16H,1-3,7-9,12-14H2

AuxInfo 1/0/N:19,20,16,2,3,4,18,12,17,5,6,13,15,14,8,7,1,9,11,10,21,22/E:(5,6)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s7;d5s6;d7;d8;s1;s9;s10;s11;s12;s13s14;s15;s16;s18s19;t1;s10s11;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:7.9737,3.1056,0;-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;7.0222,2.7979,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.0707,2.4902,0;-2.2089,1.5691,0;3.2163,1.5672,0;5.1193,2.1825,0;4.1678,1.8749,0;8.9252,3.4133,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;7.1761,2.3222,0;6.8684,3.2736,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;6.2246,2.0145,0;5.9169,2.966,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;

Duplicates CHEMBL111131

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111131.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111131.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111131.sdf

Formula	C₂₀H₂₅NS
MW	311.48
InChIKey	XPWRGONBRTWFPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.93998
PSA	52.03
MR	96.943
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.67835
PM7_Total_Energy_ev	-3157.05305
PM7_Electronic_Energy_ev	-22817.4242
PM7_Dipole_Debye	3.86739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	387.71
PM7_COSMO_Volue_cubic_ang	424.42
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	2.513361060381235
OPENEYE_Name	7-[5-(3-phenylpropyl)-2-thienyl]heptanenitrile
SMILES	C(#N)CCCCCCc1ccc(s1)CCCc2ccccc2
Canonical_SMILES	N#CCCCCCCc1ccc(s1)CCCc1ccccc1
InChI	1/C20H25NS/c21-17-8-3-1-2-7-13-19-15-16-20(22-19)14-9-12-18-10-5-4-6-11-18/h4-6,10-11,15-16H,1-3,7-9,12-14H2
InChI_3D	1S/C20H25NS/c21-17-8-3-1-2-7-13-19-15-16-20(22-19)14-9-12-18-10-5-4-6-11-18/h4-6,10-11,15-16H,1-3,7-9,12-14H2
AuxInfo	1/0/N:19,20,16,2,3,4,18,12,17,5,6,13,15,14,8,7,1,9,11,10,21,22/E:(5,6)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s7;d5s6;d7;d8;s1;s9;s10;s11;s12;s13s14;s15;s16;s18s19;t1;s10s11;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:7.9737,3.1056,0;-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;7.0222,2.7979,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.0707,2.4902,0;-2.2089,1.5691,0;3.2163,1.5672,0;5.1193,2.1825,0;4.1678,1.8749,0;8.9252,3.4133,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;7.1761,2.3222,0;6.8684,3.2736,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;6.2246,2.0145,0;5.9169,2.966,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;
Duplicates	CHEMBL111131
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111131.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111131.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111131.sdf