CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16277_p7 (12970)

Formula C₂₇H₂₃F₂N₄O

MW 457.5

InChIKey GHILNKWBALQPDP-DKRJDUHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 4.11908

PSA 89.04

MR 133.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.84266

PM7_Total_Energy_ev -5589.41799

PM7_Electronic_Energy_ev -50090.65948

PM7_Dipole_Debye 9.03727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev -5.148

PM7_COSMO_Area_square_ang 423.95

PM7_COSMO_Volue_cubic_ang 534.12

PM7_Electron_Affinity_ev 5.148

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 5.233

PM7_Global_Hardness_ev 2.6165

PM7_Global_Softness_ev 0.38218994840435694

PM7_Chemical_Potential_ev -7.7645

PM7_Electronigativity_ev 7.7645

PM7_Back_Donation_Energy_ev -0.654125

PM7_Electrophilicity_ev 11.52063066118861

OPENEYE_Name 2-[4-(4-azaniumyl-1-piperidyl)-3-(3,5-difluorophenyl)quinolin-1-ium-6-yl]-6-cyano-phenolate

SMILES C(#N)c1cccc(c1[O-])c2ccc3c(c2)c(c(c[nH+]3)c4cc(cc(c4)F)F)N5CCC(CC5)[NH3+]

Canonical_SMILES N#Cc1cccc(c1O)c1ccc2c(c1)c(N1CCC(CC1)[NH3+])c(c[nH+]2)c1cc(F)cc(c1)F

InChI 1/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2/p+1/fC27H23F2N4O/h34h,31-32H/q+1

InChI_3D 1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2/p+2

AuxInfo 1/1/N:2,3,4,5,6,23,24,25,26,8,9,7,10,1,11,14,12,16,21,22,27,15,13,17,18,19,20,33,34,28,31,29,30,32/E:(6,7)(8,9)(10,11)(19,20)(28,29)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+O-FFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;;;s1s3;s7;s5d7;d4s14;d8s9;d11s16;s6s13;d13s17;d12s15;s8d10;d9s10;;;s23;s24;s23s24;t1;s11d18;s19s25s26;s27;s20;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s31;s29;s31;/rC:-3.47,-.0153,0;-1.7261,-2.0078,0;-2.5958,-1.5141,0;-.8609,-1.5065,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;4.9869,-1.8908,0;5.8652,-.3944,0;6.722,-1.903,0;3.4848,1.0014,0;-2.6003,-.5089,0;1.7371,0,0;;-.8653,-.5013,0;4.9911,-.8908,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;-1.735,.0026,0;5.848,-2.3994,0;6.7351,-.8979,0;1.7182,-3.7633,0;3.4532,-3.773,0;1.7238,-2.7581,0;3.4588,-2.7678,0;2.5829,-4.2656,0;-4.3396,.4783,0;2.6125,1.5125,0;2.5941,-2.2553,0;3.699,-5.6136,0;-1.7394,1.0026,0;5.8395,-3.3994,0;7.6046,-.4041,0;-1.7239,-2.5078,0;-3.0274,-1.7667,0;-.4271,-1.7552,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;4.5522,-2.1377,0;5.8672,.1056,0;7.1525,-2.1573,0;3.9191,1.2491,0;1.5455,-4.2325,0;1.2262,-3.6742,0;3.9462,-3.6894,0;3.6207,-4.2441,0;1.2311,-2.8432,0;1.5536,-2.288,0;3.6343,-2.2996,0;3.9505,-2.8583,0;2.2598,-4.6472,0;3.3139,-5.9324,0;4.0179,-5.9987,0;2.614,2.0125,0;4.0841,-5.2947,0;

Duplicates DB16277_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16277_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16277_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16277_p7.sdf

Formula	C₂₇H₂₃F₂N₄O
MW	457.5
InChIKey	GHILNKWBALQPDP-DKRJDUHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	4.11908
PSA	89.04
MR	133.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.84266
PM7_Total_Energy_ev	-5589.41799
PM7_Electronic_Energy_ev	-50090.65948
PM7_Dipole_Debye	9.03727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	-5.148
PM7_COSMO_Area_square_ang	423.95
PM7_COSMO_Volue_cubic_ang	534.12
PM7_Electron_Affinity_ev	5.148
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	5.233
PM7_Global_Hardness_ev	2.6165
PM7_Global_Softness_ev	0.38218994840435694
PM7_Chemical_Potential_ev	-7.7645
PM7_Electronigativity_ev	7.7645
PM7_Back_Donation_Energy_ev	-0.654125
PM7_Electrophilicity_ev	11.52063066118861
OPENEYE_Name	2-[4-(4-azaniumyl-1-piperidyl)-3-(3,5-difluorophenyl)quinolin-1-ium-6-yl]-6-cyano-phenolate
SMILES	C(#N)c1cccc(c1[O-])c2ccc3c(c2)c(c(c[nH+]3)c4cc(cc(c4)F)F)N5CCC(CC5)[NH3+]
Canonical_SMILES	N#Cc1cccc(c1O)c1ccc2c(c1)c(N1CCC(CC1)[NH3+])c(c[nH+]2)c1cc(F)cc(c1)F
InChI	1/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2/p+1/fC27H23F2N4O/h34h,31-32H/q+1
InChI_3D	1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2/p+2
AuxInfo	1/1/N:2,3,4,5,6,23,24,25,26,8,9,7,10,1,11,14,12,16,21,22,27,15,13,17,18,19,20,33,34,28,31,29,30,32/E:(6,7)(8,9)(10,11)(19,20)(28,29)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+O-FFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;;;s1s3;s7;s5d7;d4s14;d8s9;d11s16;s6s13;d13s17;d12s15;s8d10;d9s10;;;s23;s24;s23s24;t1;s11d18;s19s25s26;s27;s20;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s31;s29;s31;/rC:-3.47,-.0153,0;-1.7261,-2.0078,0;-2.5958,-1.5141,0;-.8609,-1.5065,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;4.9869,-1.8908,0;5.8652,-.3944,0;6.722,-1.903,0;3.4848,1.0014,0;-2.6003,-.5089,0;1.7371,0,0;;-.8653,-.5013,0;4.9911,-.8908,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;-1.735,.0026,0;5.848,-2.3994,0;6.7351,-.8979,0;1.7182,-3.7633,0;3.4532,-3.773,0;1.7238,-2.7581,0;3.4588,-2.7678,0;2.5829,-4.2656,0;-4.3396,.4783,0;2.6125,1.5125,0;2.5941,-2.2553,0;3.699,-5.6136,0;-1.7394,1.0026,0;5.8395,-3.3994,0;7.6046,-.4041,0;-1.7239,-2.5078,0;-3.0274,-1.7667,0;-.4271,-1.7552,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;4.5522,-2.1377,0;5.8672,.1056,0;7.1525,-2.1573,0;3.9191,1.2491,0;1.5455,-4.2325,0;1.2262,-3.6742,0;3.9462,-3.6894,0;3.6207,-4.2441,0;1.2311,-2.8432,0;1.5536,-2.288,0;3.6343,-2.2996,0;3.9505,-2.8583,0;2.2598,-4.6472,0;3.3139,-5.9324,0;4.0179,-5.9987,0;2.614,2.0125,0;4.0841,-5.2947,0;
Duplicates	DB16277_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16277_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16277_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16277_p7.sdf