CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199496_p0 (2542468)

Formula C₁₇H₂₀F₂N₄OS

MW 366.43

InChIKey NGKVVXLYLLGHOG-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.8873

PSA 95.37

MR 97.5792

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.26486

PM7_Total_Energy_ev -4505.83957

PM7_Electronic_Energy_ev -35017.55851

PM7_Dipole_Debye 3.45117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 340.03

PM7_COSMO_Volue_cubic_ang 421.06

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.712905508632468

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

SMILES c1cc(c(c(c1)F)F)CSc2nc3c(c(n2)NC(C)CO)CCNC3

Canonical_SMILES OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1CCNC2)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)/f/h21H

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)/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:45cCCCCCCCCCCCCCCCCCNNNNOFFSHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7324,-5.0082,0;-1.7338,-4.0082,0;-.8686,-5.5121,0;1.7358,0,0;-.8625,-3.5069,0;.0027,-5.0108,0;.0102,-4.0057,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.5019,2.8738,0;-.8639,-2.5069,0;-.8642,2.5078,0;.0019,2.0078,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,1.5078,0;-1.7302,3.0078,0;.8665,-5.5147,0;.877,-3.507,0;-.8653,-1.5069,0;-2.1658,-5.2576,0;-2.1668,-3.7582,0;-.8701,-6.0121,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;.0689,3.1238,0;.9349,2.6238,0;.7519,3.3068,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.6142,2.9408,0;-1.1142,2.0748,0;-.2481,1.5748,0;3.9078,-1.2536,0;1.3009,1.7578,0;-1.7302,3.5078,0;

Duplicates CHEMBL5199496_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p0.sdf

Formula	C₁₇H₂₀F₂N₄OS
MW	366.43
InChIKey	NGKVVXLYLLGHOG-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.8873
PSA	95.37
MR	97.5792
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.26486
PM7_Total_Energy_ev	-4505.83957
PM7_Electronic_Energy_ev	-35017.55851
PM7_Dipole_Debye	3.45117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	340.03
PM7_COSMO_Volue_cubic_ang	421.06
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.712905508632468
OPENEYE_Name	(2~{R})-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILES	c1cc(c(c(c1)F)F)CSc2nc3c(c(n2)NC(C)CO)CCNC3
Canonical_SMILES	OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1CCNC2)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)/f/h21H
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)/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:45cCCCCCCCCCCCCCCCCCNNNNOFFSHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7324,-5.0082,0;-1.7338,-4.0082,0;-.8686,-5.5121,0;1.7358,0,0;-.8625,-3.5069,0;.0027,-5.0108,0;.0102,-4.0057,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.5019,2.8738,0;-.8639,-2.5069,0;-.8642,2.5078,0;.0019,2.0078,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,1.5078,0;-1.7302,3.0078,0;.8665,-5.5147,0;.877,-3.507,0;-.8653,-1.5069,0;-2.1658,-5.2576,0;-2.1668,-3.7582,0;-.8701,-6.0121,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;.0689,3.1238,0;.9349,2.6238,0;.7519,3.3068,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.6142,2.9408,0;-1.1142,2.0748,0;-.2481,1.5748,0;3.9078,-1.2536,0;1.3009,1.7578,0;-1.7302,3.5078,0;
Duplicates	CHEMBL5199496_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199496_p0.sdf