CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03881_t1 (4174)

Formula C₁₂H₁₇N₄O₃S

MW 297.35

InChIKey CEGIKIXYDFDYDN-BBAYUDQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -0.1081

PSA 143.91

MR 81.1954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.92955

PM7_Total_Energy_ev -3504.41082

PM7_Electronic_Energy_ev -25330.8048

PM7_Dipole_Debye 5.50087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.91

PM7_LUMO_Energy_ev -3.502

PM7_COSMO_Area_square_ang 285.68

PM7_COSMO_Volue_cubic_ang 332.45

PM7_Electron_Affinity_ev 3.502

PM7_Ionization_Energy_ev 11.91

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -7.706

PM7_Electronigativity_ev 7.706

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 7.0626113225499525

OPENEYE_Name 7-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C([NH2+]3)CSC)O)O

Canonical_SMILES CSC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=O

InChI 1/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/fC12H17N4O3S/h15-16H/q+1

InChI_3D 1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1

AuxInfo 1/1/N:11,1,12,5,2,10,3,7,4,9,8,6,14,15,13,16,19,18,17,20/F:m/rA:37cCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;;s10;s5s6;s1s4;s3d5;s7s10;d6;s8;s9;s11s12;s1;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s16;s18;s19;s16;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.0441,-2.5283,0;.375,-3.2735,0;-.5415,-2.8696,0;-4.2114,-2.0989,0;-2.2541,-2.5099,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-.4383,-1.8703,0;-1.8258,2.8263,0;2.218,-3.8262,0;-.4955,-4.7917,0;-3.2328,-2.3044,0;1.092,.8148,0;-3.1265,.062,0;.9971,-1.4601,0;1.4477,-2.2332,0;.7802,-3.5665,0;-.6945,-3.3456,0;-4.1087,-1.6096,0;-4.3142,-2.5882,0;-4.7008,-1.9961,0;-2.1514,-2.0206,0;-2.3569,-2.9993,0;-3.1275,1.5671,0;.1545,2.1049,0;-.4901,-1.373,0;2.7069,-3.7211,0;-.2442,-5.2239,0;-.9383,-1.8706,0;

Duplicates DB03881_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t1.sdf

Formula	C₁₂H₁₇N₄O₃S
MW	297.35
InChIKey	CEGIKIXYDFDYDN-BBAYUDQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-0.1081
PSA	143.91
MR	81.1954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.92955
PM7_Total_Energy_ev	-3504.41082
PM7_Electronic_Energy_ev	-25330.8048
PM7_Dipole_Debye	5.50087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.91
PM7_LUMO_Energy_ev	-3.502
PM7_COSMO_Area_square_ang	285.68
PM7_COSMO_Volue_cubic_ang	332.45
PM7_Electron_Affinity_ev	3.502
PM7_Ionization_Energy_ev	11.91
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-7.706
PM7_Electronigativity_ev	7.706
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	7.0626113225499525
OPENEYE_Name	7-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C([NH2+]3)CSC)O)O
Canonical_SMILES	CSC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=O
InChI	1/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/fC12H17N4O3S/h15-16H/q+1
InChI_3D	1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1
AuxInfo	1/1/N:11,1,12,5,2,10,3,7,4,9,8,6,14,15,13,16,19,18,17,20/F:m/rA:37cCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;;s10;s5s6;s1s4;s3d5;s7s10;d6;s8;s9;s11s12;s1;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s16;s18;s19;s16;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.0441,-2.5283,0;.375,-3.2735,0;-.5415,-2.8696,0;-4.2114,-2.0989,0;-2.2541,-2.5099,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-.4383,-1.8703,0;-1.8258,2.8263,0;2.218,-3.8262,0;-.4955,-4.7917,0;-3.2328,-2.3044,0;1.092,.8148,0;-3.1265,.062,0;.9971,-1.4601,0;1.4477,-2.2332,0;.7802,-3.5665,0;-.6945,-3.3456,0;-4.1087,-1.6096,0;-4.3142,-2.5882,0;-4.7008,-1.9961,0;-2.1514,-2.0206,0;-2.3569,-2.9993,0;-3.1275,1.5671,0;.1545,2.1049,0;-.4901,-1.373,0;2.7069,-3.7211,0;-.2442,-5.2239,0;-.9383,-1.8706,0;
Duplicates	DB03881_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t1.sdf