CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199496_p7 (2542469)

Formula C₁₇H₂₁F₂N₄OS

MW 367.44

InChIKey NGKVVXLYLLGHOG-FVSOMVLENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.1015

PSA 99.95

MR 98.5419

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.80835

PM7_Total_Energy_ev -4513.13232

PM7_Electronic_Energy_ev -35646.44882

PM7_Dipole_Debye 12.45141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.306

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 340.37

PM7_COSMO_Volue_cubic_ang 427.72

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 11.306

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -7.6095

PM7_Electronigativity_ev 7.6095

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 7.832340085215745

OPENEYE_Name (2~{R})-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]amino]propan-1-ol

SMILES c1cc(c(c(c1)F)F)CSc2nc3c(c(n2)NC(C)CO)CC[NH2+]C3

Canonical_SMILES OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1CC[NH2+]C2)C

InChI 1/C17H20F2N4OS/c1-10(8-24)21-16-12-5-6-20-7-14(12)22-17(23-16)25-9-11-3-2-4-13(18)15(11)19/h2-4,10,20,24H,5-9H2,1H3,(H,21,22,23)/p+1/fC17H21F2N4OS/h20-21H/q+1

InChI_3D 1S/C17H20F2N4OS/c1-10(8-24)21-16-12-5-6-20-7-14(12)22-17(23-16)25-9-11-3-2-4-13(18)15(11)19/h2-4,10,20,24H,5-9H2,1H3,(H,21,22,23)/p+1/t10-/m1/s1

AuxInfo 1/1/N:14,1,2,3,11,13,12,16,15,17,5,4,6,8,7,9,10,23,24,20,21,18,19,22,25/F:m/rA:46cCCCCCCCCCCCCCCCCCNNN+NOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s4;;s4;s8;s11;;s5;;s14s16;s8d10;d9s10;s12s13;s9s17;s16;s6;s7;s10s15;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s21;s22;s20;/rC:-1.7496,5.0007,0;-1.7467,4.0007,0;-.888,5.5083,0;1.7371,0,0;-.8733,3.5032,0;-.0145,5.0108,0;-.0027,4.0057,0;1.7358,1.0057,0;.8679,-.4978,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;.5009,-3.6137,0;-.8704,2.5032,0;-.4986,-1.8813,0;.0011,-2.7475,0;.8679,1.5135,0;;3.4735,1.0079,0;.8673,-2.2478,0;-.9983,-1.0151,0;.847,5.5184,0;.8662,3.5108,0;-.8675,1.5032,0;-2.1841,5.2482,0;-2.1786,3.7488,0;-.8916,6.0083,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;.0678,-3.8636,0;.934,-3.3638,0;.7507,-4.0468,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.9317,-2.1312,0;-.0655,-1.6315,0;-.4319,-2.9974,0;3.6445,1.4777,0;1.3003,-2.4979,0;-1.4983,-1.015,0;3.966,.9214,0;

Duplicates CHEMBL5199496_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p7.sdf

Formula	C₁₇H₂₁F₂N₄OS
MW	367.44
InChIKey	NGKVVXLYLLGHOG-FVSOMVLENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.1015
PSA	99.95
MR	98.5419
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.80835
PM7_Total_Energy_ev	-4513.13232
PM7_Electronic_Energy_ev	-35646.44882
PM7_Dipole_Debye	12.45141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.306
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	340.37
PM7_COSMO_Volue_cubic_ang	427.72
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	11.306
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-7.6095
PM7_Electronigativity_ev	7.6095
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	7.832340085215745
OPENEYE_Name	(2~{R})-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]amino]propan-1-ol
SMILES	c1cc(c(c(c1)F)F)CSc2nc3c(c(n2)NC(C)CO)CC[NH2+]C3
Canonical_SMILES	OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1CC[NH2+]C2)C
InChI	1/C17H20F2N4OS/c1-10(8-24)21-16-12-5-6-20-7-14(12)22-17(23-16)25-9-11-3-2-4-13(18)15(11)19/h2-4,10,20,24H,5-9H2,1H3,(H,21,22,23)/p+1/fC17H21F2N4OS/h20-21H/q+1
InChI_3D	1S/C17H20F2N4OS/c1-10(8-24)21-16-12-5-6-20-7-14(12)22-17(23-16)25-9-11-3-2-4-13(18)15(11)19/h2-4,10,20,24H,5-9H2,1H3,(H,21,22,23)/p+1/t10-/m1/s1
AuxInfo	1/1/N:14,1,2,3,11,13,12,16,15,17,5,4,6,8,7,9,10,23,24,20,21,18,19,22,25/F:m/rA:46cCCCCCCCCCCCCCCCCCNNN+NOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s4;;s4;s8;s11;;s5;;s14s16;s8d10;d9s10;s12s13;s9s17;s16;s6;s7;s10s15;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s21;s22;s20;/rC:-1.7496,5.0007,0;-1.7467,4.0007,0;-.888,5.5083,0;1.7371,0,0;-.8733,3.5032,0;-.0145,5.0108,0;-.0027,4.0057,0;1.7358,1.0057,0;.8679,-.4978,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;.5009,-3.6137,0;-.8704,2.5032,0;-.4986,-1.8813,0;.0011,-2.7475,0;.8679,1.5135,0;;3.4735,1.0079,0;.8673,-2.2478,0;-.9983,-1.0151,0;.847,5.5184,0;.8662,3.5108,0;-.8675,1.5032,0;-2.1841,5.2482,0;-2.1786,3.7488,0;-.8916,6.0083,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;.0678,-3.8636,0;.934,-3.3638,0;.7507,-4.0468,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.9317,-2.1312,0;-.0655,-1.6315,0;-.4319,-2.9974,0;3.6445,1.4777,0;1.3003,-2.4979,0;-1.4983,-1.015,0;3.966,.9214,0;
Duplicates	CHEMBL5199496_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p7.sdf