CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07463_p7 (6913)

Formula C₁₆H₂₆N₅OS

MW 336.47

InChIKey LTSUEVPGSXUJHT-JPDPRPHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 6

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 1.1

logP 2.5994

PSA 117.56

MR 100.935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.07253

PM7_Total_Energy_ev -3713.12026

PM7_Electronic_Energy_ev -29666.64407

PM7_Dipole_Debye 10.4634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.104

PM7_LUMO_Energy_ev -3.542

PM7_COSMO_Area_square_ang 365.45

PM7_COSMO_Volue_cubic_ang 414.71

PM7_Electron_Affinity_ev 3.542

PM7_Ionization_Energy_ev 11.104

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -7.323

PM7_Electronigativity_ev 7.323

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 7.091553689500132

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

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

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

InChI 1/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/p+1/fC16H26N5OS/h21H,17H2/q+1

InChI_3D 1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/p+1/t12-,13+/m1/s1

AuxInfo 1/1/N:11,14,15,16,1,12,7,8,13,2,3,9,10,4,5,6,21,19,17,18,20,22,23/F:m/rA:49cCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;;;s7;s8s9;;s3;s9;s11;s14;s15;d2s4;s2d6;s1s5;s7s8s12;s6;s10;s13s16;s1;s2;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;s21;s22;s20;/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;.1805,-8.9555,0;.309,-.9511,0;-.7839,-5.4812,0;-.7696,-8.6435,0;-1.7197,-8.3315,0;-1.4078,-7.3814,0;-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;.3364,-8.4804,0;.0245,-9.4305,0;.6555,-9.1114,0;.7845,-.7966,0;-.1666,-1.1056,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;-.9256,-9.1185,0;-.6137,-8.1684,0;-2.1948,-8.1756,0;-1.8757,-8.8066,0;-1.8828,-7.2255,0;-.9327,-7.5374,0;.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 DB07463_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p7.sdf

Formula	C₁₆H₂₆N₅OS
MW	336.47
InChIKey	LTSUEVPGSXUJHT-JPDPRPHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	6
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	1.1
logP	2.5994
PSA	117.56
MR	100.935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.07253
PM7_Total_Energy_ev	-3713.12026
PM7_Electronic_Energy_ev	-29666.64407
PM7_Dipole_Debye	10.4634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.104
PM7_LUMO_Energy_ev	-3.542
PM7_COSMO_Area_square_ang	365.45
PM7_COSMO_Volue_cubic_ang	414.71
PM7_Electron_Affinity_ev	3.542
PM7_Ionization_Energy_ev	11.104
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-7.323
PM7_Electronigativity_ev	7.323
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	7.091553689500132
OPENEYE_Name	(1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-1-ium-3-ol
SMILES	c1c(c2c([nH]1)c(ncn2)N)C[NH+]3CC(C(C3)O)CSCCCC
Canonical_SMILES	CCCCSC[C@H]1C[N@H+](C[C@@H]1O)Cc1c[nH]c2c1ncnc2N
InChI	1/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/p+1/fC16H26N5OS/h21H,17H2/q+1
InChI_3D	1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/p+1/t12-,13+/m1/s1
AuxInfo	1/1/N:11,14,15,16,1,12,7,8,13,2,3,9,10,4,5,6,21,19,17,18,20,22,23/F:m/rA:49cCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;;;s7;s8s9;;s3;s9;s11;s14;s15;d2s4;s2d6;s1s5;s7s8s12;s6;s10;s13s16;s1;s2;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;s21;s22;s20;/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;.1805,-8.9555,0;.309,-.9511,0;-.7839,-5.4812,0;-.7696,-8.6435,0;-1.7197,-8.3315,0;-1.4078,-7.3814,0;-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;.3364,-8.4804,0;.0245,-9.4305,0;.6555,-9.1114,0;.7845,-.7966,0;-.1666,-1.1056,0;-.3088,-5.6372,0;-1.2589,-5.3253,0;-.9256,-9.1185,0;-.6137,-8.1684,0;-2.1948,-8.1756,0;-1.8757,-8.8066,0;-1.8828,-7.2255,0;-.9327,-7.5374,0;.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	DB07463_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p7.sdf