CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03881_t0 (4173)

Formula C₁₂H₁₇N₄O₃S

MW 297.35

InChIKey CEGIKIXYDFDYDN-NZSIOFFMNA-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 88.98731

PM7_Total_Energy_ev -3503.42189

PM7_Electronic_Energy_ev -25152.02932

PM7_Dipole_Debye 12.93544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.921

PM7_LUMO_Energy_ev -4.13

PM7_COSMO_Area_square_ang 288.92

PM7_COSMO_Volue_cubic_ang 330.58

PM7_Electron_Affinity_ev 4.13

PM7_Ionization_Energy_ev 11.921

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -8.0255

PM7_Electronigativity_ev 8.0255

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 8.26705817610063

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

SMILES c1c(c2c([nH]1)c(=O)nc[nH]2)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]c2c1[nH]cnc2=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/h14,16H/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;d5s6;s1s4;s3s5;s7s10;d6;s8;s9;s11s12;s1;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s14;s15;s16;s16;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;.4664,-6.4358,0;1.0837,-4.5334,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;.6412,-2.6597,0;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;-3.1265,.062,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;-.0091,-6.2815,0;.942,-6.5901,0;.3121,-6.9114,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-1.8261,-.6853,0;.1412,-2.6583,0;.5882,-3.1569,0;2.8165,.2703,0;3.9964,-2.824,0;

Duplicates DB03881_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t0.sdf

Formula	C₁₂H₁₇N₄O₃S
MW	297.35
InChIKey	CEGIKIXYDFDYDN-NZSIOFFMNA-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	88.98731
PM7_Total_Energy_ev	-3503.42189
PM7_Electronic_Energy_ev	-25152.02932
PM7_Dipole_Debye	12.93544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.921
PM7_LUMO_Energy_ev	-4.13
PM7_COSMO_Area_square_ang	288.92
PM7_COSMO_Volue_cubic_ang	330.58
PM7_Electron_Affinity_ev	4.13
PM7_Ionization_Energy_ev	11.921
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-8.0255
PM7_Electronigativity_ev	8.0255
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	8.26705817610063
OPENEYE_Name	7-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)nc[nH]2)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]c2c1[nH]cnc2=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/h14,16H/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;d5s6;s1s4;s3s5;s7s10;d6;s8;s9;s11s12;s1;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s14;s15;s16;s16;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;.4664,-6.4358,0;1.0837,-4.5334,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;.6412,-2.6597,0;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;-3.1265,.062,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;-.0091,-6.2815,0;.942,-6.5901,0;.3121,-6.9114,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-1.8261,-.6853,0;.1412,-2.6583,0;.5882,-3.1569,0;2.8165,.2703,0;3.9964,-2.824,0;
Duplicates	DB03881_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03881_t0.sdf