CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190662 (104593)

Formula C₂₁H₃₂ClN₃S

MW 394.02

InChIKey JHBYTGAANRIXPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.34

logP 6.8341

PSA 56.01

MR 115.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.15516

PM7_Total_Energy_ev -4014.07772

PM7_Electronic_Energy_ev -30631.15695

PM7_Dipole_Debye 5.6251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 471.45

PM7_COSMO_Volue_cubic_ang 507.42

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.72840243902439

OPENEYE_Name 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-undecyl-1,2,4-triazole

SMILES c1cc(ccc1CSc2nnc(n2C)CCCCCCCCCCC)Cl

Canonical_SMILES CCCCCCCCCCCc1nnc(n1C)SCc1ccc(cc1)Cl

InChI 1/C21H32ClN3S/c1-3-4-5-6-7-8-9-10-11-12-20-23-24-21(25(20)2)26-17-18-13-15-19(22)16-14-18/h13-16H,3-12,17H2,1-2H3

InChI_3D 1S/C21H32ClN3S/c1-3-4-5-6-7-8-9-10-11-12-20-23-24-21(25(20)2)26-17-18-13-15-19(22)16-14-18/h13-16H,3-12,17H2,1-2H3

AuxInfo 1/0/N:9,10,13,15,17,19,21,20,18,16,14,12,1,2,3,4,11,5,6,7,8,26,22,23,24,25/E:(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;d8s22;s7s8s10;s8s11;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-3.5338,-1.0559,0;-4.6952,.2329,0;-4.2805,-1.7288,0;-5.442,-.44,0;-3.7449,-.0784,0;-5.2384,-1.4243,0;;-1.308,.9518,0;-6.1139,-6.9007,0;-1.5903,-.8082,0;-3.0021,.591,0;.5868,-.8097,0;-5.3042,-6.3139,0;1.1736,-1.6195,0;-4.4945,-5.7271,0;.3639,-2.2063,0;-3.6847,-5.1403,0;-.4458,-2.7931,0;-2.875,-4.5535,0;-1.2556,-3.3799,0;-2.0653,-3.9667,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.2592,1.2604,0;-5.9813,-2.0937,0;-3.0579,-1.2096,0;-4.7987,.7221,0;-4.1749,-2.2176,0;-5.9171,-.2843,0;-5.8205,-7.3056,0;-6.4073,-6.4959,0;-6.5188,-7.1941,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;-3.3368,.9624,0;-2.6673,.2196,0;.9917,-.5163,0;.1819,-1.1031,0;-5.5976,-5.9091,0;-5.0108,-6.7188,0;1.467,-2.0243,0;1.5785,-1.326,0;-4.7879,-5.3222,0;-4.2011,-6.132,0;.6573,-2.6111,0;.0705,-1.8014,0;-3.9781,-4.7354,0;-3.3913,-5.5452,0;-.1524,-3.1979,0;-.7392,-2.3882,0;-3.1684,-4.1486,0;-2.5816,-4.9584,0;-.9622,-3.7847,0;-1.549,-2.975,0;-2.3587,-3.5618,0;-1.7719,-4.3715,0;

Duplicates ChEBI190662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190662.sdf

Formula	C₂₁H₃₂ClN₃S
MW	394.02
InChIKey	JHBYTGAANRIXPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.34
logP	6.8341
PSA	56.01
MR	115.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.15516
PM7_Total_Energy_ev	-4014.07772
PM7_Electronic_Energy_ev	-30631.15695
PM7_Dipole_Debye	5.6251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	471.45
PM7_COSMO_Volue_cubic_ang	507.42
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.72840243902439
OPENEYE_Name	3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-undecyl-1,2,4-triazole
SMILES	c1cc(ccc1CSc2nnc(n2C)CCCCCCCCCCC)Cl
Canonical_SMILES	CCCCCCCCCCCc1nnc(n1C)SCc1ccc(cc1)Cl
InChI	1/C21H32ClN3S/c1-3-4-5-6-7-8-9-10-11-12-20-23-24-21(25(20)2)26-17-18-13-15-19(22)16-14-18/h13-16H,3-12,17H2,1-2H3
InChI_3D	1S/C21H32ClN3S/c1-3-4-5-6-7-8-9-10-11-12-20-23-24-21(25(20)2)26-17-18-13-15-19(22)16-14-18/h13-16H,3-12,17H2,1-2H3
AuxInfo	1/0/N:9,10,13,15,17,19,21,20,18,16,14,12,1,2,3,4,11,5,6,7,8,26,22,23,24,25/E:(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;d8s22;s7s8s10;s8s11;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-3.5338,-1.0559,0;-4.6952,.2329,0;-4.2805,-1.7288,0;-5.442,-.44,0;-3.7449,-.0784,0;-5.2384,-1.4243,0;;-1.308,.9518,0;-6.1139,-6.9007,0;-1.5903,-.8082,0;-3.0021,.591,0;.5868,-.8097,0;-5.3042,-6.3139,0;1.1736,-1.6195,0;-4.4945,-5.7271,0;.3639,-2.2063,0;-3.6847,-5.1403,0;-.4458,-2.7931,0;-2.875,-4.5535,0;-1.2556,-3.3799,0;-2.0653,-3.9667,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.2592,1.2604,0;-5.9813,-2.0937,0;-3.0579,-1.2096,0;-4.7987,.7221,0;-4.1749,-2.2176,0;-5.9171,-.2843,0;-5.8205,-7.3056,0;-6.4073,-6.4959,0;-6.5188,-7.1941,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;-3.3368,.9624,0;-2.6673,.2196,0;.9917,-.5163,0;.1819,-1.1031,0;-5.5976,-5.9091,0;-5.0108,-6.7188,0;1.467,-2.0243,0;1.5785,-1.326,0;-4.7879,-5.3222,0;-4.2011,-6.132,0;.6573,-2.6111,0;.0705,-1.8014,0;-3.9781,-4.7354,0;-3.3913,-5.5452,0;-.1524,-3.1979,0;-.7392,-2.3882,0;-3.1684,-4.1486,0;-2.5816,-4.9584,0;-.9622,-3.7847,0;-1.549,-2.975,0;-2.3587,-3.5618,0;-1.7719,-4.3715,0;
Duplicates	ChEBI190662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190662.sdf