CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15323_p0 (12383)

Formula C₁₈H₂₀FN₅O₂

MW 357.39

InChIKey IWYJYHUNXVAVAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.29888

PSA 97.05

MR 98.8024

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.63145

PM7_Total_Energy_ev -4467.57242

PM7_Electronic_Energy_ev -36101.69119

PM7_Dipole_Debye 3.82749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 344.1

PM7_COSMO_Volue_cubic_ang 422.66

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.3915709326028796

OPENEYE_Name 2-[[6-[(1~{R},3~{R})-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]-4-fluoro-benzonitrile

SMILES C(#N)c1ccc(cc1Cn2c(cc(=O)n(c2=O)C)N3CCCC(C3)N)F

Canonical_SMILES N#Cc1ccc(cc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N)F

InChI 1/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3

InChI_3D 1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:17,12,13,2,3,14,4,8,1,18,15,5,6,7,16,9,10,11,26,19,23,22,21,20,24,25/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;d8;s8;;;s12;s12;;s13s15;;s6;t1;s9s11s18;s9s14s15;s10s11s17;s16;d10;d11;s7;s2;s3;s4;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s23;s23;/rC:2.598,3.5126,0;1.7371,5.0139,0;.8673,5.5178,0;-.0024,4.0165,0;1.7327,4.0139,0;.8674,3.5126,0;-.0069,5.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3989,3.3809,0;-3.262,2.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,1.8759,0;2.6001,-.5012,0;.8674,2.5126,0;3.4633,3.0114,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-4.9857,2.1781,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8722,5.5229,0;2.1708,5.2626,0;.8695,6.0178,0;-.435,3.7658,0;-.4327,-.2506,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.7543,2.7881,0;-3.4348,3.3451,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-3.4321,1.4057,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-5.3068,1.7948,0;-5.1572,2.6478,0;

Duplicates DB15323_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p0.sdf

Formula	C₁₈H₂₀FN₅O₂
MW	357.39
InChIKey	IWYJYHUNXVAVAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.29888
PSA	97.05
MR	98.8024
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.63145
PM7_Total_Energy_ev	-4467.57242
PM7_Electronic_Energy_ev	-36101.69119
PM7_Dipole_Debye	3.82749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	344.1
PM7_COSMO_Volue_cubic_ang	422.66
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.3915709326028796
OPENEYE_Name	2-[[6-[(1~{R},3~{R})-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]-4-fluoro-benzonitrile
SMILES	C(#N)c1ccc(cc1Cn2c(cc(=O)n(c2=O)C)N3CCCC(C3)N)F
Canonical_SMILES	N#Cc1ccc(cc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N)F
InChI	1/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3
InChI_3D	1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:17,12,13,2,3,14,4,8,1,18,15,5,6,7,16,9,10,11,26,19,23,22,21,20,24,25/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;d8;s8;;;s12;s12;;s13s15;;s6;t1;s9s11s18;s9s14s15;s10s11s17;s16;d10;d11;s7;s2;s3;s4;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s23;s23;/rC:2.598,3.5126,0;1.7371,5.0139,0;.8673,5.5178,0;-.0024,4.0165,0;1.7327,4.0139,0;.8674,3.5126,0;-.0069,5.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3989,3.3809,0;-3.262,2.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,1.8759,0;2.6001,-.5012,0;.8674,2.5126,0;3.4633,3.0114,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-4.9857,2.1781,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8722,5.5229,0;2.1708,5.2626,0;.8695,6.0178,0;-.435,3.7658,0;-.4327,-.2506,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.7543,2.7881,0;-3.4348,3.3451,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-3.4321,1.4057,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-5.3068,1.7948,0;-5.1572,2.6478,0;
Duplicates	DB15323_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p0.sdf