CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07463_p0 (6912)

Formula C₁₆H₂₅N₅OS

MW 335.47

InChIKey LTSUEVPGSXUJHT-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 6

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 1.1

logP 2.3852

PSA 116.36

MR 99.9719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.51306

PM7_Total_Energy_ev -3705.35989

PM7_Electronic_Energy_ev -28839.96383

PM7_Dipole_Debye 2.49566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.298

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 369.67

PM7_COSMO_Volue_cubic_ang 410.61

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.298

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 2.2909958863126403

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

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

Canonical_SMILES CCCCSC[C@H]1CN(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)/f/h17H2

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)/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:48cCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;1.5688,-2.2132,0;.029,-2.716,0;1.5729,-3.2131,0;.6208,-3.524,0;2.9918,-9.8122,0;.309,-.9511,0;1.9407,-4.924,0;2.7816,-8.8346,0;2.5714,-7.8569,0;2.3612,-6.8793,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.6179,-1.9021,0;-1.8258,2.8263,0;-.892,-4.4036,0;2.151,-5.9016,0;1.092,.8148,0;-3.1265,.062,0;2.0661,-2.2644,0;1.6727,-1.7241,0;-.3434,-2.3824,0;-.3415,-3.0517,0;2.07,-3.1592,0;.8252,-3.9803,0;2.503,-9.9174,0;3.4806,-9.7071,0;3.0969,-10.3011,0;-.1666,-1.1056,0;.7845,-.7966,0;1.4519,-5.0291,0;2.4296,-4.8189,0;3.2704,-8.7295,0;2.2928,-8.9397,0;3.0602,-7.7518,0;2.0826,-7.962,0;2.85,-6.7742,0;1.8723,-6.9844,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;-.8905,-4.9036,0;

Duplicates DB07463_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p0.sdf

Formula	C₁₆H₂₅N₅OS
MW	335.47
InChIKey	LTSUEVPGSXUJHT-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	6
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	1.1
logP	2.3852
PSA	116.36
MR	99.9719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.51306
PM7_Total_Energy_ev	-3705.35989
PM7_Electronic_Energy_ev	-28839.96383
PM7_Dipole_Debye	2.49566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.298
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	369.67
PM7_COSMO_Volue_cubic_ang	410.61
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.298
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	2.2909958863126403
OPENEYE_Name	(1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
SMILES	c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCCC
Canonical_SMILES	CCCCSC[C@H]1CN(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)/f/h17H2
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)/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:48cCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;1.5688,-2.2132,0;.029,-2.716,0;1.5729,-3.2131,0;.6208,-3.524,0;2.9918,-9.8122,0;.309,-.9511,0;1.9407,-4.924,0;2.7816,-8.8346,0;2.5714,-7.8569,0;2.3612,-6.8793,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;.6179,-1.9021,0;-1.8258,2.8263,0;-.892,-4.4036,0;2.151,-5.9016,0;1.092,.8148,0;-3.1265,.062,0;2.0661,-2.2644,0;1.6727,-1.7241,0;-.3434,-2.3824,0;-.3415,-3.0517,0;2.07,-3.1592,0;.8252,-3.9803,0;2.503,-9.9174,0;3.4806,-9.7071,0;3.0969,-10.3011,0;-.1666,-1.1056,0;.7845,-.7966,0;1.4519,-5.0291,0;2.4296,-4.8189,0;3.2704,-8.7295,0;2.2928,-8.9397,0;3.0602,-7.7518,0;2.0826,-7.962,0;2.85,-6.7742,0;1.8723,-6.9844,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;-.8905,-4.9036,0;
Duplicates	DB07463_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07463_p0.sdf