CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13010_s0_p0 (10774)

Formula C₅H₉N₃S

MW 143.21

InChIKey PRDJGNVQBVXXEO-KDOJDUBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.71688

PSA 98.96

MR 39.7871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.163

PM7_Total_Energy_ev -1470.04708

PM7_Electronic_Energy_ev -6585.98428

PM7_Dipole_Debye 3.05529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 186.6

PM7_COSMO_Volue_cubic_ang 180.94

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 3.22759723045902

OPENEYE_Name 2-(3-cyanopropyl)isothiourea

SMILES C(#N)CCCSC(=N)N

Canonical_SMILES N#CCCCSC(=N)N

InChI 1/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)/f/h7H,8H2

InChI_3D 1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9/E:(7,8)/F:m/rA:18nCCCCCNNNSHHHHHHHHH/rB:;s1;s3;s4;t1;w2;s2;s2s5;s3;s3;s4;s4;s5;s5;s7;s8;s8;/rC:;4.5,.866,0;1,0,0;2,0,0;3,0,0;-1,0,0;4,1.7321,0;5.5,.866,0;4,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;3.5,1.7321,0;5.75,1.299,0;5.75,.433,0;

Duplicates DB13010_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13010_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13010_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13010_s0_p0.sdf

Formula	C₅H₉N₃S
MW	143.21
InChIKey	PRDJGNVQBVXXEO-KDOJDUBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.71688
PSA	98.96
MR	39.7871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.163
PM7_Total_Energy_ev	-1470.04708
PM7_Electronic_Energy_ev	-6585.98428
PM7_Dipole_Debye	3.05529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	186.6
PM7_COSMO_Volue_cubic_ang	180.94
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	3.22759723045902
OPENEYE_Name	2-(3-cyanopropyl)isothiourea
SMILES	C(#N)CCCSC(=N)N
Canonical_SMILES	N#CCCCSC(=N)N
InChI	1/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)/f/h7H,8H2
InChI_3D	1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9/E:(7,8)/F:m/rA:18nCCCCCNNNSHHHHHHHHH/rB:;s1;s3;s4;t1;w2;s2;s2s5;s3;s3;s4;s4;s5;s5;s7;s8;s8;/rC:;4.5,.866,0;1,0,0;2,0,0;3,0,0;-1,0,0;4,1.7321,0;5.5,.866,0;4,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;3.5,1.7321,0;5.75,1.299,0;5.75,.433,0;
Duplicates	DB13010_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13010_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13010_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13010_s0_p0.sdf