CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07649_p0 (7133)

Formula C₁₉H₂₃N₅OS

MW 369.48

InChIKey DIGGNILBPCEZIV-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

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 1.4

logP 2.7853

PSA 116.36

MR 110.038

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.20378

PM7_Total_Energy_ev -4046.21684

PM7_Electronic_Energy_ev -32887.44965

PM7_Dipole_Debye 5.07403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 389.1

PM7_COSMO_Volue_cubic_ang 443.18

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.34654853434356

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

SMILES c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N

Canonical_SMILES O[C@H]1CN(C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c1ncnc2N

InChI 1/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,17,13,14,18,19,7,8,9,15,16,10,11,12,24,22,20,21,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;d10;s11;;;s13;s14s15;s9;s8;s15;d7s10;s7d12;s6s11;s13s14s17;s12;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s22;s24;s24;s25;/rC:3.3503,-9.7067,0;2.3557,-9.6026,0;3.9425,-8.9008,0;1.9491,-8.6833,0;3.5359,-7.9815,0;.592,.8148,0;-2.6938,.3126,0;2.5371,-7.8681,0;;-.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;.309,-.9511,0;2.1326,-6.9535,0;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;3.5526,-10.1639,0;2.0614,-10.0068,0;4.4395,-8.955,0;1.4518,-8.6313,0;3.8319,-7.5786,0;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;.7845,-.7966,0;-.1666,-1.1056,0;1.6754,-7.1558,0;2.5899,-6.7513,0;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 DB07649_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p0.sdf

Formula	C₁₉H₂₃N₅OS
MW	369.48
InChIKey	DIGGNILBPCEZIV-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
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	1.4
logP	2.7853
PSA	116.36
MR	110.038
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.20378
PM7_Total_Energy_ev	-4046.21684
PM7_Electronic_Energy_ev	-32887.44965
PM7_Dipole_Debye	5.07403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	389.1
PM7_COSMO_Volue_cubic_ang	443.18
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.34654853434356
OPENEYE_Name	(1~{S},3~{R},4~{S})-1-[(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
SMILES	c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
Canonical_SMILES	O[C@H]1CN(C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c1ncnc2N
InChI	1/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,17,13,14,18,19,7,8,9,15,16,10,11,12,24,22,20,21,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;d10;s11;;;s13;s14s15;s9;s8;s15;d7s10;s7d12;s6s11;s13s14s17;s12;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s22;s24;s24;s25;/rC:3.3503,-9.7067,0;2.3557,-9.6026,0;3.9425,-8.9008,0;1.9491,-8.6833,0;3.5359,-7.9815,0;.592,.8148,0;-2.6938,.3126,0;2.5371,-7.8681,0;;-.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;.309,-.9511,0;2.1326,-6.9535,0;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;3.5526,-10.1639,0;2.0614,-10.0068,0;4.4395,-8.955,0;1.4518,-8.6313,0;3.8319,-7.5786,0;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;.7845,-.7966,0;-.1666,-1.1056,0;1.6754,-7.1558,0;2.5899,-6.7513,0;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	DB07649_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07649_p0.sdf