CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102099 (2264)

Formula C₁₉H₂₁N₅O₂S

MW 383.47

InChIKey GXTNEGRISHHOMK-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.1272

PSA 129.18

MR 106.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.4731

PM7_Total_Energy_ev -4314.06442

PM7_Electronic_Energy_ev -35809.74499

PM7_Dipole_Debye 6.18505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 377.36

PM7_COSMO_Volue_cubic_ang 453.72

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 3.606535126896356

OPENEYE_Name 2-(2-amino-4-pentoxy-pteridin-6-yl)sulfanyl-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CSc2cnc3c(n2)c(nc(n3)N)OCCCCC

Canonical_SMILES CCCCCOc1nc(N)nc2c1nc(SCC(=O)c1ccccc1)cn2

InChI 1/C19H21N5O2S/c1-2-3-7-10-26-18-16-17(23-19(20)24-18)21-11-15(22-16)27-12-14(25)13-8-5-4-6-9-13/h4-6,8-9,11H,2-3,7,10,12H2,1H3,(H2,20,21,23,24)/f/h20H2

InChI_3D 1S/C19H21N5O2S/c1-2-3-7-10-26-18-16-17(23-19(20)24-18)21-11-15(22-16)27-12-14(25)13-8-5-4-6-9-13/h4-6,8-9,11H,2-3,7,10,12H2,1H3,(H2,20,21,23,24)

AuxInfo 1/1/N:14,16,17,1,2,3,18,4,5,19,6,15,7,13,11,8,9,10,12,24,20,21,22,23,25,26,27/E:(5,6)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;s8;s8;d6;;s7;;s13;s14;s16;s17;s18;s6d9;d8s11;s9d12;d10s12;s12;d13;s10s19;s11s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:-5.2037,-1.0126,0;-4.3384,-1.5139,0;-5.208,-.0126,0;-3.4686,-1.0101,0;-4.3382,.4913,0;0,1.0057,0;-3.4641,-.0049,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-2.5988,.4963,0;-1.7267,-3.9984,0;-1.732,-.0025,0;-.8607,-3.4985,0;.0054,-2.9986,0;.8715,-2.4987,0;1.7376,-1.9988,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-2.6002,1.4963,0;2.6037,-1.4989,0;-.8653,-.5012,0;-5.6364,-1.2632,0;-4.3384,-2.0139,0;-5.6418,.2362,0;-3.036,-1.2607,0;-4.3404,.9913,0;-.4337,1.2544,0;-1.9767,-3.5653,0;-1.4768,-4.4314,0;-2.1598,-4.2483,0;-1.9814,-.4358,0;-1.4827,.4309,0;-.6107,-3.9315,0;-1.1106,-3.0654,0;.2554,-3.4316,0;-.2445,-2.5655,0;1.1215,-2.9317,0;.6216,-2.0657,0;1.9875,-2.4318,0;1.4876,-1.5658,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL102099

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102099.sdf

Formula	C₁₉H₂₁N₅O₂S
MW	383.47
InChIKey	GXTNEGRISHHOMK-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.1272
PSA	129.18
MR	106.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.4731
PM7_Total_Energy_ev	-4314.06442
PM7_Electronic_Energy_ev	-35809.74499
PM7_Dipole_Debye	6.18505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	377.36
PM7_COSMO_Volue_cubic_ang	453.72
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	3.606535126896356
OPENEYE_Name	2-(2-amino-4-pentoxy-pteridin-6-yl)sulfanyl-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CSc2cnc3c(n2)c(nc(n3)N)OCCCCC
Canonical_SMILES	CCCCCOc1nc(N)nc2c1nc(SCC(=O)c1ccccc1)cn2
InChI	1/C19H21N5O2S/c1-2-3-7-10-26-18-16-17(23-19(20)24-18)21-11-15(22-16)27-12-14(25)13-8-5-4-6-9-13/h4-6,8-9,11H,2-3,7,10,12H2,1H3,(H2,20,21,23,24)/f/h20H2
InChI_3D	1S/C19H21N5O2S/c1-2-3-7-10-26-18-16-17(23-19(20)24-18)21-11-15(22-16)27-12-14(25)13-8-5-4-6-9-13/h4-6,8-9,11H,2-3,7,10,12H2,1H3,(H2,20,21,23,24)
AuxInfo	1/1/N:14,16,17,1,2,3,18,4,5,19,6,15,7,13,11,8,9,10,12,24,20,21,22,23,25,26,27/E:(5,6)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;s8;s8;d6;;s7;;s13;s14;s16;s17;s18;s6d9;d8s11;s9d12;d10s12;s12;d13;s10s19;s11s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:-5.2037,-1.0126,0;-4.3384,-1.5139,0;-5.208,-.0126,0;-3.4686,-1.0101,0;-4.3382,.4913,0;0,1.0057,0;-3.4641,-.0049,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-2.5988,.4963,0;-1.7267,-3.9984,0;-1.732,-.0025,0;-.8607,-3.4985,0;.0054,-2.9986,0;.8715,-2.4987,0;1.7376,-1.9988,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-2.6002,1.4963,0;2.6037,-1.4989,0;-.8653,-.5012,0;-5.6364,-1.2632,0;-4.3384,-2.0139,0;-5.6418,.2362,0;-3.036,-1.2607,0;-4.3404,.9913,0;-.4337,1.2544,0;-1.9767,-3.5653,0;-1.4768,-4.4314,0;-2.1598,-4.2483,0;-1.9814,-.4358,0;-1.4827,.4309,0;-.6107,-3.9315,0;-1.1106,-3.0654,0;.2554,-3.4316,0;-.2445,-2.5655,0;1.1215,-2.9317,0;.6216,-2.0657,0;1.9875,-2.4318,0;1.4876,-1.5658,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL102099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102099.sdf