CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04572 (4876)

Formula C₆H₁₂N₃PS

MW 189.21

InChIKey FOCVUCIESVLUNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.622

PSA 50.93

MR 60.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.32834

PM7_Total_Energy_ev -1806.65235

PM7_Electronic_Energy_ev -9720.70179

PM7_Dipole_Debye 0.74444

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev 0.235

PM7_COSMO_Area_square_ang 204.21

PM7_COSMO_Volue_cubic_ang 228.12

PM7_Electron_Affinity_ev -0.235

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.059

PM7_Electronigativity_ev 4.059

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 1.9184304843968327

OPENEYE_Name tris(aziridin-1-yl)-thioxo-$l^{5}-phosphane

SMILES C1CN1P(=S)(N2CC2)N3CC3

Canonical_SMILES S=P(N1CC1)(N1CC1)N1CC1

InChI 1/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

InChI_3D 1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4,5,6)(7,8,9)/rA:23nCCCCCCNNNPSHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s2;s3s4;s5s6;s7s8s9;d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;-1.3682,2.3682,0;-1.3682,1.3682,0;2.3682,1.3682,0;2.3682,2.3682,0;.5,.8682,0;-.5,1.8682,0;1.5,1.8682,0;.5,1.8682,0;.5,2.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.8606,2.4548,0;-1.1975,2.8382,0;-1.1975,.8982,0;-1.8606,1.2816,0;2.8606,1.2816,0;2.1975,.8982,0;2.1975,2.8382,0;2.8606,2.4548,0;

Duplicates DB04572

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04572.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04572.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04572.sdf

Formula	C₆H₁₂N₃PS
MW	189.21
InChIKey	FOCVUCIESVLUNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.622
PSA	50.93
MR	60.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.32834
PM7_Total_Energy_ev	-1806.65235
PM7_Electronic_Energy_ev	-9720.70179
PM7_Dipole_Debye	0.74444
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	0.235
PM7_COSMO_Area_square_ang	204.21
PM7_COSMO_Volue_cubic_ang	228.12
PM7_Electron_Affinity_ev	-0.235
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.059
PM7_Electronigativity_ev	4.059
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	1.9184304843968327
OPENEYE_Name	tris(aziridin-1-yl)-thioxo-$l^{5}-phosphane
SMILES	C1CN1P(=S)(N2CC2)N3CC3
Canonical_SMILES	S=P(N1CC1)(N1CC1)N1CC1
InChI	1/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
InChI_3D	1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4,5,6)(7,8,9)/rA:23nCCCCCCNNNPSHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s2;s3s4;s5s6;s7s8s9;d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;-1.3682,2.3682,0;-1.3682,1.3682,0;2.3682,1.3682,0;2.3682,2.3682,0;.5,.8682,0;-.5,1.8682,0;1.5,1.8682,0;.5,1.8682,0;.5,2.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.8606,2.4548,0;-1.1975,2.8382,0;-1.1975,.8982,0;-1.8606,1.2816,0;2.8606,1.2816,0;2.1975,.8982,0;2.1975,2.8382,0;2.8606,2.4548,0;
Duplicates	DB04572
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04572.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04572.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04572.sdf