CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190571 (104513)

Formula C₁₅H₂₉N₃S

MW 283.47

InChIKey MSUWRJZRLPTDBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

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 6.03

logP 4.6103

PSA 56.01

MR 86.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.12916

PM7_Total_Energy_ev -2969.80915

PM7_Electronic_Energy_ev -20905.72387

PM7_Dipole_Debye 5.07372

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 371.44

PM7_COSMO_Volue_cubic_ang 389.11

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.5093939393939393

OPENEYE_Name 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole

SMILES c1(nnc(n1C)SC)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCc1nnc(n1C)SC

InChI 1/C15H29N3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-17-15(19-3)18(14)2/h4-13H2,1-3H3

InChI_3D 1S/C15H29N3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-17-15(19-3)18(14)2/h4-13H2,1-3H3

AuxInfo 1/0/N:3,4,5,7,9,11,13,15,14,12,10,8,6,1,2,16,17,18,19/rA:48nCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s7;s8;s9;s10;s11;s12;s13s14;d1;d2s16;s1s2s4;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-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;-5.8205,-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;-2.6673,.2196,0;-3.3368,.9624,0;-3.3735,.2563,0;.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 ChEBI190571

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190571.sdf

Formula	C₁₅H₂₉N₃S
MW	283.47
InChIKey	MSUWRJZRLPTDBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
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	6.03
logP	4.6103
PSA	56.01
MR	86.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.12916
PM7_Total_Energy_ev	-2969.80915
PM7_Electronic_Energy_ev	-20905.72387
PM7_Dipole_Debye	5.07372
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	371.44
PM7_COSMO_Volue_cubic_ang	389.11
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.5093939393939393
OPENEYE_Name	4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole
SMILES	c1(nnc(n1C)SC)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCc1nnc(n1C)SC
InChI	1/C15H29N3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-17-15(19-3)18(14)2/h4-13H2,1-3H3
InChI_3D	1S/C15H29N3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-17-15(19-3)18(14)2/h4-13H2,1-3H3
AuxInfo	1/0/N:3,4,5,7,9,11,13,15,14,12,10,8,6,1,2,16,17,18,19/rA:48nCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s7;s8;s9;s10;s11;s12;s13s14;d1;d2s16;s1s2s4;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-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;-5.8205,-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;-2.6673,.2196,0;-3.3368,.9624,0;-3.3735,.2563,0;.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	ChEBI190571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190571.sdf