CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188576_s0 (102881)

Formula C₁₈H₃₂N₂OS₂

MW 356.58

InChIKey VATLQZFVRAMNQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 18

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 5.84716

PSA 118.41

MR 104.482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.52011

PM7_Total_Energy_ev -3664.57972

PM7_Electronic_Energy_ev -29814.10694

PM7_Dipole_Debye 5.27522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 415.09

PM7_COSMO_Volue_cubic_ang 501.87

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 3.0312130396215258

OPENEYE_Name [(8~{S})-8-hydroxy-16-thiocyanato-hexadecyl] thiocyanate

SMILES C(#N)SCCCCCCCCC(CCCCCCCSC#N)O

Canonical_SMILES N#CSCCCCCCCC[C@@H](CCCCCCCSC#N)O

InChI 1/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2

InChI_3D 1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2/t18-/m0/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,20,21,22,23/rA:55cCCCCCCCCCCCCCCCCCCNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;t1;t2;s18;s1s16;s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;-10.5,-14.7224,0;-3.5,-4.3301,0;-3,-3.4641,0;-7.5,-11.2583,0;-4,-5.1962,0;-7,-10.3923,0;-2.5,-2.5981,0;-8,-12.1244,0;-4.5,-6.0622,0;-6.5,-9.5263,0;-2,-1.7321,0;-8.5,-12.9904,0;-5,-6.9282,0;-6,-8.6603,0;-1.5,-.866,0;-9,-13.8564,0;-5.5,-7.7942,0;1,0,0;-11.5,-14.7224,0;-4.634,-8.2942,0;-1,0,0;-9.5,-14.7224,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-7.067,-11.5083,0;-7.933,-11.0083,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-7.433,-10.1423,0;-6.567,-10.6423,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-7.567,-12.3744,0;-8.433,-11.8744,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-8.067,-13.2404,0;-8.933,-12.7404,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-1.933,-.616,0;-1.067,-1.116,0;-8.567,-14.1064,0;-9.433,-13.6064,0;-5.933,-7.5442,0;-4.201,-8.0442,0;

Duplicates ChEBI188576_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188576_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188576_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188576_s0.sdf

Formula	C₁₈H₃₂N₂OS₂
MW	356.58
InChIKey	VATLQZFVRAMNQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	18
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	5.84716
PSA	118.41
MR	104.482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.52011
PM7_Total_Energy_ev	-3664.57972
PM7_Electronic_Energy_ev	-29814.10694
PM7_Dipole_Debye	5.27522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	415.09
PM7_COSMO_Volue_cubic_ang	501.87
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	3.0312130396215258
OPENEYE_Name	[(8~{S})-8-hydroxy-16-thiocyanato-hexadecyl] thiocyanate
SMILES	C(#N)SCCCCCCCCC(CCCCCCCSC#N)O
Canonical_SMILES	N#CSCCCCCCCC[C@@H](CCCCCCCSC#N)O
InChI	1/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2
InChI_3D	1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2/t18-/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,20,21,22,23/rA:55cCCCCCCCCCCCCCCCCCCNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;t1;t2;s18;s1s16;s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;-10.5,-14.7224,0;-3.5,-4.3301,0;-3,-3.4641,0;-7.5,-11.2583,0;-4,-5.1962,0;-7,-10.3923,0;-2.5,-2.5981,0;-8,-12.1244,0;-4.5,-6.0622,0;-6.5,-9.5263,0;-2,-1.7321,0;-8.5,-12.9904,0;-5,-6.9282,0;-6,-8.6603,0;-1.5,-.866,0;-9,-13.8564,0;-5.5,-7.7942,0;1,0,0;-11.5,-14.7224,0;-4.634,-8.2942,0;-1,0,0;-9.5,-14.7224,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-7.067,-11.5083,0;-7.933,-11.0083,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-7.433,-10.1423,0;-6.567,-10.6423,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-7.567,-12.3744,0;-8.433,-11.8744,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-8.067,-13.2404,0;-8.933,-12.7404,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-1.933,-.616,0;-1.067,-1.116,0;-8.567,-14.1064,0;-9.433,-13.6064,0;-5.933,-7.5442,0;-4.201,-8.0442,0;
Duplicates	ChEBI188576_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188576_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188576_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188576_s0.sdf