CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08606_p7 (8221)

Formula C₁₃H₂₀N₅OS

MW 294.39

InChIKey NTHMDFGHOCNNOE-VVPLRLDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 1.4291

PSA 117.56

MR 86.5136

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.74129

PM7_Total_Energy_ev -3263.18232

PM7_Electronic_Energy_ev -24201.70729

PM7_Dipole_Debye 8.49755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.182

PM7_LUMO_Energy_ev -3.574

PM7_COSMO_Area_square_ang 310.41

PM7_COSMO_Volue_cubic_ang 350.48

PM7_Electron_Affinity_ev 3.574

PM7_Ionization_Energy_ev 11.182

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -7.378

PM7_Electronigativity_ev 7.378

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 7.154953207150368

OPENEYE_Name (1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-1-ium-3-ol

SMILES c1c(c2c([nH]1)c(ncn2)N)C[NH+]3CC(C(C3)O)CSC

Canonical_SMILES CSC[C@H]1C[N@H+](C[C@@H]1O)Cc1c[nH]c2c1ncnc2N

InChI 1/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/p+1/fC13H20N5OS/h18H,14H2/q+1

InChI_3D 1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/p+1/t9-,10+/m1/s1

AuxInfo 1/1/N:11,1,12,7,8,13,2,3,9,10,4,5,6,18,16,14,15,17,19,20/F:m/rA:40cCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;;;s7;s8s9;;s3;s9;d2s4;s2d6;s1s5;s7s8s12;s6;s10;s11s13;s1;s2;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s18;s19;s17;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.2379,-3.8186,0;.6761,-4.228,0;-1.4078,-7.3814,0;.309,-.9511,0;-.7839,-5.4812,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.8497,-2.6154,0;-1.8258,2.8263,0;2.0879,-5.262,0;-1.0958,-6.4313,0;1.092,.8148,0;-3.1265,.062,0;-.6286,-2.8232,0;-.1805,-2.3273,0;1.7552,-3.1942,0;1.6828,-3.8596,0;-.7266,-3.7127,0;.4248,-4.6602,0;-.9327,-7.5374,0;-1.8828,-7.2255,0;-1.5637,-7.8565,0;-.1666,-1.1056,0;.7845,-.7966,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;2.0337,-5.759,0;1.3067,-2.4127,0;

Duplicates DB08606_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p7.sdf

Formula	C₁₃H₂₀N₅OS
MW	294.39
InChIKey	NTHMDFGHOCNNOE-VVPLRLDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	1.4291
PSA	117.56
MR	86.5136
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.74129
PM7_Total_Energy_ev	-3263.18232
PM7_Electronic_Energy_ev	-24201.70729
PM7_Dipole_Debye	8.49755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.182
PM7_LUMO_Energy_ev	-3.574
PM7_COSMO_Area_square_ang	310.41
PM7_COSMO_Volue_cubic_ang	350.48
PM7_Electron_Affinity_ev	3.574
PM7_Ionization_Energy_ev	11.182
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-7.378
PM7_Electronigativity_ev	7.378
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	7.154953207150368
OPENEYE_Name	(1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-1-ium-3-ol
SMILES	c1c(c2c([nH]1)c(ncn2)N)C[NH+]3CC(C(C3)O)CSC
Canonical_SMILES	CSC[C@H]1C[N@H+](C[C@@H]1O)Cc1c[nH]c2c1ncnc2N
InChI	1/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/p+1/fC13H20N5OS/h18H,14H2/q+1
InChI_3D	1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/p+1/t9-,10+/m1/s1
AuxInfo	1/1/N:11,1,12,7,8,13,2,3,9,10,4,5,6,18,16,14,15,17,19,20/F:m/rA:40cCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;;;s7;s8s9;;s3;s9;d2s4;s2d6;s1s5;s7s8s12;s6;s10;s11s13;s1;s2;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s18;s19;s17;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-.1286,-2.8246,0;1.3497,-3.4868,0;-.2379,-3.8186,0;.6761,-4.228,0;-1.4078,-7.3814,0;.309,-.9511,0;-.7839,-5.4812,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.8497,-2.6154,0;-1.8258,2.8263,0;2.0879,-5.262,0;-1.0958,-6.4313,0;1.092,.8148,0;-3.1265,.062,0;-.6286,-2.8232,0;-.1805,-2.3273,0;1.7552,-3.1942,0;1.6828,-3.8596,0;-.7266,-3.7127,0;.4248,-4.6602,0;-.9327,-7.5374,0;-1.8828,-7.2255,0;-1.5637,-7.8565,0;-.1666,-1.1056,0;.7845,-.7966,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;2.0337,-5.759,0;1.3067,-2.4127,0;
Duplicates	DB08606_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p7.sdf