CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15323_p7 (12384)

Formula C₁₈H₂₁FN₅O₂

MW 358.4

InChIKey IWYJYHUNXVAVAA-ZRUSQIIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP -0.11822

PSA 98.67

MR 100.06

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.67043

PM7_Total_Energy_ev -4474.2982

PM7_Electronic_Energy_ev -36302.78991

PM7_Dipole_Debye 20.71592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.053

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 347.11

PM7_COSMO_Volue_cubic_ang 420.42

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 12.053

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -8.0055

PM7_Electronigativity_ev 8.0055

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 7.916989530574429

OPENEYE_Name [(3~{R})-1-[3-[(2-cyano-5-fluoro-phenyl)methyl]-1-methyl-2,6-dioxo-pyrimidin-4-yl]-3-piperidyl]ammonium

SMILES C(#N)c1ccc(cc1Cn2c(cc(=O)n(c2=O)C)N3CCCC(C3)[NH3+])F

Canonical_SMILES N#Cc1ccc(cc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)[NH3+])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/p+1/fC18H21FN5O2/h21H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHH/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;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;-3.8574,.2302,0;.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;-3.7545,1.9622,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-3.3872,.0601,0;-4.3276,.4003,0;-4.0275,-.2399,0;

Duplicates DB15323_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p7.sdf

Formula	C₁₈H₂₁FN₅O₂
MW	358.4
InChIKey	IWYJYHUNXVAVAA-ZRUSQIIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	-0.11822
PSA	98.67
MR	100.06
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.67043
PM7_Total_Energy_ev	-4474.2982
PM7_Electronic_Energy_ev	-36302.78991
PM7_Dipole_Debye	20.71592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.053
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	347.11
PM7_COSMO_Volue_cubic_ang	420.42
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	12.053
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-8.0055
PM7_Electronigativity_ev	8.0055
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	7.916989530574429
OPENEYE_Name	[(3~{R})-1-[3-[(2-cyano-5-fluoro-phenyl)methyl]-1-methyl-2,6-dioxo-pyrimidin-4-yl]-3-piperidyl]ammonium
SMILES	C(#N)c1ccc(cc1Cn2c(cc(=O)n(c2=O)C)N3CCCC(C3)[NH3+])F
Canonical_SMILES	N#Cc1ccc(cc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)[NH3+])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/p+1/fC18H21FN5O2/h21H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHH/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;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;-3.8574,.2302,0;.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;-3.7545,1.9622,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-3.3872,.0601,0;-4.3276,.4003,0;-4.0275,-.2399,0;
Duplicates	DB15323_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15323_p7.sdf