CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08606_p0 (8220)

Formula C₁₃H₁₉N₅OS

MW 293.39

InChIKey NTHMDFGHOCNNOE-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 1.2149

PSA 116.36

MR 85.5509

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.37161

PM7_Total_Energy_ev -3255.4557

PM7_Electronic_Energy_ev -23439.58203

PM7_Dipole_Debye 2.65145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 314.73

PM7_COSMO_Volue_cubic_ang 345.71

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.302193918245264

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

SMILES c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSC

Canonical_SMILES CSC[C@H]1CN(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)/f/h14H2

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)/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:39cCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/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;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;.0314,-2.7126,0;1.5728,-2.2145,0;.6158,-3.524,0;1.5688,-3.216,0;2.1326,-6.9535,0;.309,-.9511,0;1.3237,-5.1244,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.6179,-1.9021,0;-1.8258,2.8263,0;3.3097,-3.0386,0;1.7281,-6.039,0;1.092,.8148,0;-3.1265,.062,0;-.3409,-3.0463,0;-.3401,-2.378,0;1.678,-1.7257,0;2.0698,-2.2684,0;.1819,-3.7726,0;1.6715,-3.7053,0;2.5899,-6.7513,0;1.6754,-7.1558,0;2.3349,-7.4108,0;.7845,-.7966,0;-.1666,-1.1056,0;1.7809,-4.9222,0;.8664,-5.3267,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;3.6023,-3.4441,0;

Duplicates DB08606_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p0.sdf

Formula	C₁₃H₁₉N₅OS
MW	293.39
InChIKey	NTHMDFGHOCNNOE-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	1.2149
PSA	116.36
MR	85.5509
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.37161
PM7_Total_Energy_ev	-3255.4557
PM7_Electronic_Energy_ev	-23439.58203
PM7_Dipole_Debye	2.65145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	314.73
PM7_COSMO_Volue_cubic_ang	345.71
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.302193918245264
OPENEYE_Name	(1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILES	c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSC
Canonical_SMILES	CSC[C@H]1CN(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)/f/h14H2
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)/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:39cCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/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;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;.0314,-2.7126,0;1.5728,-2.2145,0;.6158,-3.524,0;1.5688,-3.216,0;2.1326,-6.9535,0;.309,-.9511,0;1.3237,-5.1244,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.6179,-1.9021,0;-1.8258,2.8263,0;3.3097,-3.0386,0;1.7281,-6.039,0;1.092,.8148,0;-3.1265,.062,0;-.3409,-3.0463,0;-.3401,-2.378,0;1.678,-1.7257,0;2.0698,-2.2684,0;.1819,-3.7726,0;1.6715,-3.7053,0;2.5899,-6.7513,0;1.6754,-7.1558,0;2.3349,-7.4108,0;.7845,-.7966,0;-.1666,-1.1056,0;1.7809,-4.9222,0;.8664,-5.3267,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;3.6023,-3.4441,0;
Duplicates	DB08606_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08606_p0.sdf