CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02979_p0 (3265)

Formula C₁₈H₃₈N₄S₂

MW 374.65

InChIKey IOKDMHHZKWLWKO-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 6.4236

PSA 127.36

MR 116.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.06838

PM7_Total_Energy_ev -3823.49111

PM7_Electronic_Energy_ev -29265.23834

PM7_Dipole_Debye 0.03379

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 478.84

PM7_COSMO_Volue_cubic_ang 516.02

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.357631020505484

OPENEYE_Name 3-[14-[(~{E})-[amino(methylsulfanyl)methylene]amino]tetradecyl]-2-methyl-isothiourea

SMILES C(=NCCCCCCCCCCCCCCN=C(N)SC)(N)SC

Canonical_SMILES CS/C(=N/CCCCCCCCCCCCCC/N=C(/SC)N)/N

InChI 1/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)/f/h19-20H2

InChI_3D 1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,21,22,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;w1s17;w2s18;s1;s2;s1s3;s2s4;s3;s3;s3;s4;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;s18;s21;s21;s22;s22;/rC:;9.5,-12.9904,0;0,1.7321,0;9.5,-14.7224,0;4.5,-6.0622,0;5,-6.9282,0;4,-5.1962,0;5.5,-7.7942,0;3.5,-4.3301,0;6,-8.6603,0;3,-3.4641,0;6.5,-9.5263,0;2.5,-2.5981,0;7,-10.3923,0;2,-1.7321,0;7.5,-11.2583,0;1.5,-.866,0;8,-12.1244,0;1,0,0;8.5,-12.9904,0;-.5,-.866,0;10,-12.1244,0;-.5,.866,0;10,-13.8564,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;9.933,-14.9724,0;9.067,-14.4724,0;9.25,-15.1554,0;4.933,-5.8122,0;4.067,-6.3122,0;4.567,-7.1782,0;5.433,-6.6782,0;4.433,-4.9462,0;3.567,-5.4462,0;5.067,-8.0442,0;5.933,-7.5442,0;3.933,-4.0801,0;3.067,-4.5801,0;5.567,-8.9103,0;6.433,-8.4103,0;3.433,-3.2141,0;2.567,-3.7141,0;6.067,-9.7763,0;6.933,-9.2763,0;2.933,-2.3481,0;2.067,-2.8481,0;6.567,-10.6423,0;7.433,-10.1423,0;2.433,-1.4821,0;1.567,-1.9821,0;7.067,-11.5083,0;7.933,-11.0083,0;1.933,-.616,0;1.067,-1.116,0;7.567,-12.3744,0;8.433,-11.8744,0;-.25,-1.299,0;-1,-.866,0;9.75,-11.6913,0;10.5,-12.1244,0;

Duplicates DB02979_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02979_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02979_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02979_p0.sdf

Formula	C₁₈H₃₈N₄S₂
MW	374.65
InChIKey	IOKDMHHZKWLWKO-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	6.4236
PSA	127.36
MR	116.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.06838
PM7_Total_Energy_ev	-3823.49111
PM7_Electronic_Energy_ev	-29265.23834
PM7_Dipole_Debye	0.03379
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	478.84
PM7_COSMO_Volue_cubic_ang	516.02
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.357631020505484
OPENEYE_Name	3-[14-[(~{E})-[amino(methylsulfanyl)methylene]amino]tetradecyl]-2-methyl-isothiourea
SMILES	C(=NCCCCCCCCCCCCCCN=C(N)SC)(N)SC
Canonical_SMILES	CS/C(=N/CCCCCCCCCCCCCC/N=C(/SC)N)/N
InChI	1/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)/f/h19-20H2
InChI_3D	1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,1,2,21,22,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;w1s17;w2s18;s1;s2;s1s3;s2s4;s3;s3;s3;s4;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;s18;s21;s21;s22;s22;/rC:;9.5,-12.9904,0;0,1.7321,0;9.5,-14.7224,0;4.5,-6.0622,0;5,-6.9282,0;4,-5.1962,0;5.5,-7.7942,0;3.5,-4.3301,0;6,-8.6603,0;3,-3.4641,0;6.5,-9.5263,0;2.5,-2.5981,0;7,-10.3923,0;2,-1.7321,0;7.5,-11.2583,0;1.5,-.866,0;8,-12.1244,0;1,0,0;8.5,-12.9904,0;-.5,-.866,0;10,-12.1244,0;-.5,.866,0;10,-13.8564,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;9.933,-14.9724,0;9.067,-14.4724,0;9.25,-15.1554,0;4.933,-5.8122,0;4.067,-6.3122,0;4.567,-7.1782,0;5.433,-6.6782,0;4.433,-4.9462,0;3.567,-5.4462,0;5.067,-8.0442,0;5.933,-7.5442,0;3.933,-4.0801,0;3.067,-4.5801,0;5.567,-8.9103,0;6.433,-8.4103,0;3.433,-3.2141,0;2.567,-3.7141,0;6.067,-9.7763,0;6.933,-9.2763,0;2.933,-2.3481,0;2.067,-2.8481,0;6.567,-10.6423,0;7.433,-10.1423,0;2.433,-1.4821,0;1.567,-1.9821,0;7.067,-11.5083,0;7.933,-11.0083,0;1.933,-.616,0;1.067,-1.116,0;7.567,-12.3744,0;8.433,-11.8744,0;-.25,-1.299,0;-1,-.866,0;9.75,-11.6913,0;10.5,-12.1244,0;
Duplicates	DB02979_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02979_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02979_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02979_p0.sdf