CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12237_s0_p0_t1 (9987)

Formula C₈H₁₈N₃O₂S

MW 220.31

InChIKey MOLOJNHYNHBPCW-HITCYATQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.63

logP 0.0964

PSA 140.11

MR 61.253

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.52525

PM7_Total_Energy_ev -2545.62543

PM7_Electronic_Energy_ev -16108.78042

PM7_Dipole_Debye 3.57489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.766

PM7_LUMO_Energy_ev -3.337

PM7_COSMO_Area_square_ang 239.24

PM7_COSMO_Volue_cubic_ang 269.34

PM7_Electron_Affinity_ev 3.337

PM7_Ionization_Energy_ev 11.766

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -7.5515

PM7_Electronigativity_ev 7.5515

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 6.765352028710405

OPENEYE_Name (2~{S})-4-[2-(1-aminoethylideneammonio)ethylsulfanyl]-2-azaniumyl-butanoate

SMILES C(=[NH+]CCSCCC(C(=O)[O-])[NH3+])(C)N

Canonical_SMILES C/C(=[NH]/CCSCC[C@@H](C(=O)O)[NH3+])/N

InChI 1/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/p+1/fC8H18N3O2S/h10-11H,9H2/q+1

InChI_3D 1S/C8H18N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7,11H,2-5,9-10H2,1H3,(H,12,13)/p+1/b11-6-/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,11,10,12,13,14/E:(12,13)/F:m/E:m/rA:32cCCCCCCCCNN+N+O-OSHHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;s2s4;s1;w1s5;s8;s2;d2;s6s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;/rC:;3.134,5.6962,0;-.5,-.866,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;4,5.1962,0;-.5,.866,0;1,0,0;4.5,6.0622,0;3.134,6.6962,0;2.2679,5.1962,0;2.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.933,4.0801,0;3.067,4.5801,0;1.933,.616,0;1.067,1.116,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;4.933,5.8122,0;4.067,6.3122,0;4.75,6.4952,0;

Duplicates DB12237_s0_p0_t1;DB12237_s0_p7_t0;DB12237_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t1.sdf

Formula	C₈H₁₈N₃O₂S
MW	220.31
InChIKey	MOLOJNHYNHBPCW-HITCYATQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.63
logP	0.0964
PSA	140.11
MR	61.253
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.52525
PM7_Total_Energy_ev	-2545.62543
PM7_Electronic_Energy_ev	-16108.78042
PM7_Dipole_Debye	3.57489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.766
PM7_LUMO_Energy_ev	-3.337
PM7_COSMO_Area_square_ang	239.24
PM7_COSMO_Volue_cubic_ang	269.34
PM7_Electron_Affinity_ev	3.337
PM7_Ionization_Energy_ev	11.766
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-7.5515
PM7_Electronigativity_ev	7.5515
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	6.765352028710405
OPENEYE_Name	(2~{S})-4-[2-(1-aminoethylideneammonio)ethylsulfanyl]-2-azaniumyl-butanoate
SMILES	C(=[NH+]CCSCCC(C(=O)[O-])[NH3+])(C)N
Canonical_SMILES	C/C(=[NH]/CCSCC[C@@H](C(=O)O)[NH3+])/N
InChI	1/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/p+1/fC8H18N3O2S/h10-11H,9H2/q+1
InChI_3D	1S/C8H18N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7,11H,2-5,9-10H2,1H3,(H,12,13)/p+1/b11-6-/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,11,10,12,13,14/E:(12,13)/F:m/E:m/rA:32cCCCCCCCCNN+N+O-OSHHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;s2s4;s1;w1s5;s8;s2;d2;s6s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;/rC:;3.134,5.6962,0;-.5,-.866,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;4,5.1962,0;-.5,.866,0;1,0,0;4.5,6.0622,0;3.134,6.6962,0;2.2679,5.1962,0;2.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.933,4.0801,0;3.067,4.5801,0;1.933,.616,0;1.067,1.116,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;4.933,5.8122,0;4.067,6.3122,0;4.75,6.4952,0;
Duplicates	DB12237_s0_p0_t1;DB12237_s0_p7_t0;DB12237_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t1.sdf