CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08091 (7638)

Formula C₂₆H₂₅FN₄O₂

MW 444.51

InChIKey HIUFYIOMUILESI-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.7141

PSA 70.25

MR 130.253

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.62252

PM7_Total_Energy_ev -5330.96005

PM7_Electronic_Energy_ev -46914.35365

PM7_Dipole_Debye 5.78634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.189

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 432.2

PM7_COSMO_Volue_cubic_ang 533.44

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.189

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.480532767624021

OPENEYE_Name 3-fluoro-5-morpholino-~{N}-[3-[2-(4-pyridyl)ethyl]-1~{H}-indol-5-yl]benzamide

SMILES c1cc(cc2c1[nH]cc2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5

Canonical_SMILES Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)c(CCc1ccncc1)c[nH]2

InChI 1/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)/f/h30H

InChI_3D 1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)

AuxInfo 1/1/N:25,26,2,1,3,4,9,10,21,22,23,24,7,6,8,5,11,14,15,13,19,18,17,12,16,20,33,27,28,30,29,31,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;s4;;s5;d6s7;s3d4;d11s12;s1d12;s6d8;s2d5;d7s8;s13;;;s21;s22;s14;s15s25;s9d10;s11s16;s17s21s22;s18s20;d20;s23s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:.868,1.5138,0;0,1.0058,0;4.5995,-3.3708,0;2.9494,-3.9069,0;.868,-.4978,0;-2.5967,-1.505,0;-1.7292,-3.0077,0;-3.4642,-3.0077,0;4.9101,-4.3269,0;3.2599,-4.8629,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;3.6207,-3.1657,0;2.6938,-.3125,0;1.736,1.0058,0;-3.4642,-2.0025,0;;-2.5967,-3.5154,0;-.8639,-1.5013,0;-5.1948,-2.0025,0;-4.3251,-.5012,0;-6.0646,-1.4986,0;-5.1949,.0027,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2419,-5.0777,0;2.6938,1.3169,0;-4.3295,-1.5012,0;-.8653,-.5013,0;.0029,-2,0;-6.069,-.4935,0;-2.5967,-4.5154,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9988,0;2.4605,-3.8022,0;.8677,-.9978,0;-2.5967,-1.005,0;-1.2954,-3.2564,0;-3.8979,-3.2564,0;5.3994,-4.4294,0;2.9243,-5.2335,0;3.7858,.5023,0;-4.8732,-2.3854,0;-5.5164,-2.3854,0;-4.1529,-.0318,0;-3.833,-.5897,0;-6.2353,-1.9686,0;-6.5572,-1.413,0;-5.5142,.3874,0;-4.8722,.3846,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates DB08091

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08091.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08091.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08091.sdf

Formula	C₂₆H₂₅FN₄O₂
MW	444.51
InChIKey	HIUFYIOMUILESI-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.7141
PSA	70.25
MR	130.253
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.62252
PM7_Total_Energy_ev	-5330.96005
PM7_Electronic_Energy_ev	-46914.35365
PM7_Dipole_Debye	5.78634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.189
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	432.2
PM7_COSMO_Volue_cubic_ang	533.44
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.189
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.480532767624021
OPENEYE_Name	3-fluoro-5-morpholino-~{N}-[3-[2-(4-pyridyl)ethyl]-1~{H}-indol-5-yl]benzamide
SMILES	c1cc(cc2c1[nH]cc2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5
Canonical_SMILES	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)c(CCc1ccncc1)c[nH]2
InChI	1/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)/f/h30H
InChI_3D	1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
AuxInfo	1/1/N:25,26,2,1,3,4,9,10,21,22,23,24,7,6,8,5,11,14,15,13,19,18,17,12,16,20,33,27,28,30,29,31,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;s4;;s5;d6s7;s3d4;d11s12;s1d12;s6d8;s2d5;d7s8;s13;;;s21;s22;s14;s15s25;s9d10;s11s16;s17s21s22;s18s20;d20;s23s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:.868,1.5138,0;0,1.0058,0;4.5995,-3.3708,0;2.9494,-3.9069,0;.868,-.4978,0;-2.5967,-1.505,0;-1.7292,-3.0077,0;-3.4642,-3.0077,0;4.9101,-4.3269,0;3.2599,-4.8629,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;3.6207,-3.1657,0;2.6938,-.3125,0;1.736,1.0058,0;-3.4642,-2.0025,0;;-2.5967,-3.5154,0;-.8639,-1.5013,0;-5.1948,-2.0025,0;-4.3251,-.5012,0;-6.0646,-1.4986,0;-5.1949,.0027,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2419,-5.0777,0;2.6938,1.3169,0;-4.3295,-1.5012,0;-.8653,-.5013,0;.0029,-2,0;-6.069,-.4935,0;-2.5967,-4.5154,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9988,0;2.4605,-3.8022,0;.8677,-.9978,0;-2.5967,-1.005,0;-1.2954,-3.2564,0;-3.8979,-3.2564,0;5.3994,-4.4294,0;2.9243,-5.2335,0;3.7858,.5023,0;-4.8732,-2.3854,0;-5.5164,-2.3854,0;-4.1529,-.0318,0;-3.833,-.5897,0;-6.2353,-1.9686,0;-6.5572,-1.413,0;-5.5142,.3874,0;-4.8722,.3846,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	DB08091
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08091.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08091.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08091.sdf