CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11913_p0 (9638)

Formula C₂₈H₂₅FN₆O₃

MW 512.54

InChIKey HRJWTAWVFDCTGO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.02

logP 3.6214

PSA 91.95

MR 150.493

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.57164

PM7_Total_Energy_ev -6243.41793

PM7_Electronic_Energy_ev -59602.86203

PM7_Dipole_Debye 6.35047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -1.682

PM7_COSMO_Area_square_ang 461.58

PM7_COSMO_Volue_cubic_ang 572.58

PM7_Electron_Affinity_ev 1.682

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 3.835968316902415

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-3-yl-pyrrole-2,5-dione

SMILES c1c2c(cn3c2c(cc1F)CN(CC3)C(=O)N4CCCCC4)C5=C(C(=O)NC5=O)c6cnc7n6cccc7

Canonical_SMILES Fc1cc2CN(CCn3c2c(c1)c(c3)C1=C(C(=O)NC1=O)c1cnc2n1cccc2)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)/f/h31H

InChI_3D 1S/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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7293,2.7703,0;8.3116,2.0659,0;3.2858,.5022,0;5.3716,.5476,0;6.3226,1.8567,0;5.3716,1.5476,0;7.905,1.1523,0;6.9104,1.0477,0;7.7238,2.8749,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.9557,2.5761,0;3.0029,2.2678,0;3.9543,3.5761,0;2.4132,3.0774,0;9.9623,-1.4949,0;8.6068,.44,0;9.8275,-4.5022,0;10.7164,-4.0441,0;8.9831,-3.9664,0;6.6954,-.7413,0;10.7614,-3.0399,0;9.0281,-2.9622,0;7.6368,-1.0786,0;2.6938,-.3126,0;6.3227,.2387,0;1.736,1.0058,0;3.0044,3.8897,0;8.4875,-.5529,0;9.9175,-2.4939,0;4.7643,4.1625,0;1.4132,3.0773,0;10.8499,-1.0342,0;8.1305,3.7884,0;6.4354,3.1748,0;8.8089,2.1182,0;3.7858,.5022,0;4.9672,.2537,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;9.0775,.2714,0;8.876,.8614,0;9.4896,-4.8708,0;10.131,-4.8996,0;10.8652,-4.5214,0;11.2122,-3.9799,0;8.495,-3.8581,0;8.7921,-4.4285,0;6.1982,-.7936,0;6.6358,-1.2378,0;11.2492,-3.1497,0;10.9551,-2.579,0;8.8765,-2.4858,0;8.5325,-3.0278,0;7.3677,-1.5,0;7.9878,-1.4348,0;2.8512,4.3656,0;

Duplicates DB11913_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p0.sdf

Formula	C₂₈H₂₅FN₆O₃
MW	512.54
InChIKey	HRJWTAWVFDCTGO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.02
logP	3.6214
PSA	91.95
MR	150.493
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.57164
PM7_Total_Energy_ev	-6243.41793
PM7_Electronic_Energy_ev	-59602.86203
PM7_Dipole_Debye	6.35047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-1.682
PM7_COSMO_Area_square_ang	461.58
PM7_COSMO_Volue_cubic_ang	572.58
PM7_Electron_Affinity_ev	1.682
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	3.835968316902415
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-3-yl-pyrrole-2,5-dione
SMILES	c1c2c(cn3c2c(cc1F)CN(CC3)C(=O)N4CCCCC4)C5=C(C(=O)NC5=O)c6cnc7n6cccc7
Canonical_SMILES	Fc1cc2CN(CCn3c2c(c1)c(c3)C1=C(C(=O)NC1=O)c1cnc2n1cccc2)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)/f/h31H
InChI_3D	1S/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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7293,2.7703,0;8.3116,2.0659,0;3.2858,.5022,0;5.3716,.5476,0;6.3226,1.8567,0;5.3716,1.5476,0;7.905,1.1523,0;6.9104,1.0477,0;7.7238,2.8749,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.9557,2.5761,0;3.0029,2.2678,0;3.9543,3.5761,0;2.4132,3.0774,0;9.9623,-1.4949,0;8.6068,.44,0;9.8275,-4.5022,0;10.7164,-4.0441,0;8.9831,-3.9664,0;6.6954,-.7413,0;10.7614,-3.0399,0;9.0281,-2.9622,0;7.6368,-1.0786,0;2.6938,-.3126,0;6.3227,.2387,0;1.736,1.0058,0;3.0044,3.8897,0;8.4875,-.5529,0;9.9175,-2.4939,0;4.7643,4.1625,0;1.4132,3.0773,0;10.8499,-1.0342,0;8.1305,3.7884,0;6.4354,3.1748,0;8.8089,2.1182,0;3.7858,.5022,0;4.9672,.2537,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;9.0775,.2714,0;8.876,.8614,0;9.4896,-4.8708,0;10.131,-4.8996,0;10.8652,-4.5214,0;11.2122,-3.9799,0;8.495,-3.8581,0;8.7921,-4.4285,0;6.1982,-.7936,0;6.6358,-1.2378,0;11.2492,-3.1497,0;10.9551,-2.579,0;8.8765,-2.4858,0;8.5325,-3.0278,0;7.3677,-1.5,0;7.9878,-1.4348,0;2.8512,4.3656,0;
Duplicates	DB11913_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11913_p0.sdf