CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11913_p7 (9639)

Formula C₂₈H₂₆FN₆O₃

MW 513.55

InChIKey HRJWTAWVFDCTGO-FIEJXQNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 70

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 3.8356

PSA 94.85

MR 151.455

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.16342

PM7_Total_Energy_ev -6250.80176

PM7_Electronic_Energy_ev -63730.60512

PM7_Dipole_Debye 6.88885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.276

PM7_LUMO_Energy_ev -4.475

PM7_COSMO_Area_square_ang 428.67

PM7_COSMO_Volue_cubic_ang 583.82

PM7_Electron_Affinity_ev 4.475

PM7_Ionization_Energy_ev 11.276

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -7.8755

PM7_Electronigativity_ev 7.8755

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 9.119761836494634

OPENEYE_Name 3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-1-ium-3-yl-pyrrole-2,5-dione

SMILES c1c2c(cn3c2c(cc1F)CN(CC3)C(=O)N4CCCCC4)C5=C(C(=O)NC5=O)c6c[nH+]c7n6cccc7

Canonical_SMILES Fc1cc2CN(CCn3c2c(c1)c(c3)C1=C(C(=O)NC1=O)c1c[nH]c2n1cccc2)C(=O)N1CCCCC1

InChI 1/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)/p+1/fC28H26FN6O3/h30-31H/q+1

InChI_3D 1S/C28H26FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16,30H,1,3-4,7-8,10-11,15H2,(H,31,36,37)

AuxInfo 1/1/N:22,13,23,24,14,12,26,27,15,25,28,2,1,3,21,4,7,9,5,6,10,11,16,17,8,18,19,20,38,29,32,34,30,33,31,35,36,37/E:(3,4)(7,8)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4s5;s2;s5d7;s1d2;d3;;s11;d12;s13;d14;s6;s10d16;s16;s17;;s7;;s22;s22;;s23;s24;s25;s3d11;s4s8s25;s10s11s15;s18s19;s20s21s28;s20s26s27;d18;d19;d20;s9;s1;s2;s3;s4;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:6.7292,-2.7722,0;8.3116,-2.068,0;3.2858,-.5036,0;5.3717,-.5494,0;6.3226,-1.8586,0;5.3715,-1.5494,0;7.905,-1.1544,0;6.9105,-1.0497,0;7.7237,-2.8769,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.9556,-2.5778,0;3.0028,-2.2695,0;3.9541,-3.5778,0;2.413,-3.079,0;9.9625,1.4927,0;8.6069,-.4421,0;9.8279,4.5001,0;10.7168,4.0418,0;8.9836,3.9643,0;6.6956,.7394,0;10.7618,3.0376,0;9.0285,2.9601,0;7.637,1.0766,0;2.6938,.311,0;6.3228,-.2406,0;1.736,-1.0071,0;3.0042,-3.8913,0;8.4876,.5508,0;9.9178,2.4917,0;4.7641,-4.1643,0;1.413,-3.0788,0;10.8501,1.0319,0;8.1303,-3.7905,0;6.4352,-3.1767,0;8.8088,-2.1203,0;3.7858,-.5036,0;4.9672,-.2555,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;9.0776,-.2735,0;8.876,-.8635,0;9.4901,4.8686,0;10.1315,4.8974,0;10.8657,4.5191,0;11.2127,3.9776,0;8.4954,3.856,0;8.7926,4.4264,0;6.1983,.7917,0;6.636,1.2358,0;11.2496,3.1474,0;10.9554,2.5767,0;8.8768,2.4836,0;8.5328,3.0258,0;7.3679,1.498,0;7.988,1.4327,0;2.8509,-4.3672,0;2.8483,.7865,0;

Duplicates DB11913_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p7.sdf

Formula	C₂₈H₂₆FN₆O₃
MW	513.55
InChIKey	HRJWTAWVFDCTGO-FIEJXQNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	70
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	3.8356
PSA	94.85
MR	151.455
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.16342
PM7_Total_Energy_ev	-6250.80176
PM7_Electronic_Energy_ev	-63730.60512
PM7_Dipole_Debye	6.88885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.276
PM7_LUMO_Energy_ev	-4.475
PM7_COSMO_Area_square_ang	428.67
PM7_COSMO_Volue_cubic_ang	583.82
PM7_Electron_Affinity_ev	4.475
PM7_Ionization_Energy_ev	11.276
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-7.8755
PM7_Electronigativity_ev	7.8755
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	9.119761836494634
OPENEYE_Name	3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-1-ium-3-yl-pyrrole-2,5-dione
SMILES	c1c2c(cn3c2c(cc1F)CN(CC3)C(=O)N4CCCCC4)C5=C(C(=O)NC5=O)c6c[nH+]c7n6cccc7
Canonical_SMILES	Fc1cc2CN(CCn3c2c(c1)c(c3)C1=C(C(=O)NC1=O)c1c[nH]c2n1cccc2)C(=O)N1CCCCC1
InChI	1/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)/p+1/fC28H26FN6O3/h30-31H/q+1
InChI_3D	1S/C28H26FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16,30H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
AuxInfo	1/1/N:22,13,23,24,14,12,26,27,15,25,28,2,1,3,21,4,7,9,5,6,10,11,16,17,8,18,19,20,38,29,32,34,30,33,31,35,36,37/E:(3,4)(7,8)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4s5;s2;s5d7;s1d2;d3;;s11;d12;s13;d14;s6;s10d16;s16;s17;;s7;;s22;s22;;s23;s24;s25;s3d11;s4s8s25;s10s11s15;s18s19;s20s21s28;s20s26s27;d18;d19;d20;s9;s1;s2;s3;s4;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:6.7292,-2.7722,0;8.3116,-2.068,0;3.2858,-.5036,0;5.3717,-.5494,0;6.3226,-1.8586,0;5.3715,-1.5494,0;7.905,-1.1544,0;6.9105,-1.0497,0;7.7237,-2.8769,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.9556,-2.5778,0;3.0028,-2.2695,0;3.9541,-3.5778,0;2.413,-3.079,0;9.9625,1.4927,0;8.6069,-.4421,0;9.8279,4.5001,0;10.7168,4.0418,0;8.9836,3.9643,0;6.6956,.7394,0;10.7618,3.0376,0;9.0285,2.9601,0;7.637,1.0766,0;2.6938,.311,0;6.3228,-.2406,0;1.736,-1.0071,0;3.0042,-3.8913,0;8.4876,.5508,0;9.9178,2.4917,0;4.7641,-4.1643,0;1.413,-3.0788,0;10.8501,1.0319,0;8.1303,-3.7905,0;6.4352,-3.1767,0;8.8088,-2.1203,0;3.7858,-.5036,0;4.9672,-.2555,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;9.0776,-.2735,0;8.876,-.8635,0;9.4901,4.8686,0;10.1315,4.8974,0;10.8657,4.5191,0;11.2127,3.9776,0;8.4954,3.856,0;8.7926,4.4264,0;6.1983,.7917,0;6.636,1.2358,0;11.2496,3.1474,0;10.9554,2.5767,0;8.8768,2.4836,0;8.5328,3.0258,0;7.3679,1.498,0;7.988,1.4327,0;2.8509,-4.3672,0;2.8483,.7865,0;
Duplicates	DB11913_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p7.sdf