CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07405_p7 (6846)

Formula C₁₉H₁₇F₂N₆O

MW 383.38

InChIKey GIZYIOOBBUHOBS-LUJRSIFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.42078

PSA 118.89

MR 108.32

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.14512

PM7_Total_Energy_ev -4898.99283

PM7_Electronic_Energy_ev -37338.59972

PM7_Dipole_Debye 15.90745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.628

PM7_LUMO_Energy_ev -5.133

PM7_COSMO_Area_square_ang 368.61

PM7_COSMO_Volue_cubic_ang 425.25

PM7_Electron_Affinity_ev 5.133

PM7_Ionization_Energy_ev 12.628

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -8.8805

PM7_Electronigativity_ev 8.8805

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 10.522118779186124

OPENEYE_Name 5-(4-amino-5,8-difluoro-spiro[1~{H}-quinazolin-3-ium-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile

SMILES C(#N)c1ccc(cn1)C(=O)N2CCC3(CC2)[NH+]=C(c4c(c(ccc4F)F)N3)N

Canonical_SMILES N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)[NH]=C(N)c1c(N2)c(F)ccc1F

InChI 1/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)/p+1/fC19H17F2N6O/h26H,23H2/q+1

InChI_3D 1S/C19H17F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25-26H,5-8,23H2

AuxInfo 1/1/N:3,2,4,5,15,16,17,18,1,6,9,7,11,12,8,10,13,14,19,27,28,20,25,21,23,22,24,26/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+NNNOFFHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s1s2;;s3d6;s8;s4d8;s5d10;s8;s9;;;s15;s16;s15s16;t1;s6d7;d13s19;s10s19;s14s17s18;s13;d14;s11;s12;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s23;s25;s25;s22;/rC:-1.735,2.0001,0;-.8675,.4975,0;;8.4476,2.1115,0;8.4461,1.1115,0;.8675,1.5027,0;-.8675,1.5027,0;6.7155,2.114,0;.8675,.4975,0;6.7141,1.114,0;7.5823,2.6128,0;7.5794,.6128,0;5.8502,2.6153,0;2.3818,-.3797,0;4.9806,.1165,0;4.1167,1.6178,0;4.1138,-.3822,0;3.25,1.119,0;4.982,1.1165,0;-2.6025,2.4976,0;0,2.0104,0;4.9835,2.1165,0;5.8473,.6153,0;3.2485,.119,0;5.8517,3.6153,0;2.3803,-1.3797,0;7.5837,3.6128,0;7.5779,-.3872,0;-1.3001,.2469,0;0,-.5,0;8.8809,2.3609,0;8.8788,.8609,0;1.3012,1.7514,0;5.1509,-.3536,0;5.4731,.2026,0;4.4387,2.0003,0;3.7959,2.0013,0;3.7919,-.7648,0;4.4347,-.7657,0;3.0796,1.5891,0;2.7574,1.0329,0;5.8466,.1153,0;6.285,3.8646,0;5.419,3.8659,0;4.5508,2.3672,0;

Duplicates DB07405_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07405_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07405_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07405_p7.sdf

Formula	C₁₉H₁₇F₂N₆O
MW	383.38
InChIKey	GIZYIOOBBUHOBS-LUJRSIFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.42078
PSA	118.89
MR	108.32
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.14512
PM7_Total_Energy_ev	-4898.99283
PM7_Electronic_Energy_ev	-37338.59972
PM7_Dipole_Debye	15.90745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.628
PM7_LUMO_Energy_ev	-5.133
PM7_COSMO_Area_square_ang	368.61
PM7_COSMO_Volue_cubic_ang	425.25
PM7_Electron_Affinity_ev	5.133
PM7_Ionization_Energy_ev	12.628
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-8.8805
PM7_Electronigativity_ev	8.8805
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	10.522118779186124
OPENEYE_Name	5-(4-amino-5,8-difluoro-spiro[1~{H}-quinazolin-3-ium-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile
SMILES	C(#N)c1ccc(cn1)C(=O)N2CCC3(CC2)[NH+]=C(c4c(c(ccc4F)F)N3)N
Canonical_SMILES	N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)[NH]=C(N)c1c(N2)c(F)ccc1F
InChI	1/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)/p+1/fC19H17F2N6O/h26H,23H2/q+1
InChI_3D	1S/C19H17F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25-26H,5-8,23H2
AuxInfo	1/1/N:3,2,4,5,15,16,17,18,1,6,9,7,11,12,8,10,13,14,19,27,28,20,25,21,23,22,24,26/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+NNNOFFHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s1s2;;s3d6;s8;s4d8;s5d10;s8;s9;;;s15;s16;s15s16;t1;s6d7;d13s19;s10s19;s14s17s18;s13;d14;s11;s12;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s23;s25;s25;s22;/rC:-1.735,2.0001,0;-.8675,.4975,0;;8.4476,2.1115,0;8.4461,1.1115,0;.8675,1.5027,0;-.8675,1.5027,0;6.7155,2.114,0;.8675,.4975,0;6.7141,1.114,0;7.5823,2.6128,0;7.5794,.6128,0;5.8502,2.6153,0;2.3818,-.3797,0;4.9806,.1165,0;4.1167,1.6178,0;4.1138,-.3822,0;3.25,1.119,0;4.982,1.1165,0;-2.6025,2.4976,0;0,2.0104,0;4.9835,2.1165,0;5.8473,.6153,0;3.2485,.119,0;5.8517,3.6153,0;2.3803,-1.3797,0;7.5837,3.6128,0;7.5779,-.3872,0;-1.3001,.2469,0;0,-.5,0;8.8809,2.3609,0;8.8788,.8609,0;1.3012,1.7514,0;5.1509,-.3536,0;5.4731,.2026,0;4.4387,2.0003,0;3.7959,2.0013,0;3.7919,-.7648,0;4.4347,-.7657,0;3.0796,1.5891,0;2.7574,1.0329,0;5.8466,.1153,0;6.285,3.8646,0;5.419,3.8659,0;4.5508,2.3672,0;
Duplicates	DB07405_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07405_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07405_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07405_p7.sdf