CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08730 (8353)

Formula C₂₆H₂₅FN₄O₂

MW 444.51

InChIKey CPFBZMFUCGHBAP-PKRZOPRNNA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.645

PSA 59.39

MR 130.188

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.207

PM7_Total_Energy_ev -5330.72367

PM7_Electronic_Energy_ev -46577.02021

PM7_Dipole_Debye 3.37178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 436.34

PM7_COSMO_Volue_cubic_ang 538.62

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 2.538837552742616

OPENEYE_Name 3-fluoro-5-morpholino-~{N}-[1-[2-(4-pyridyl)ethyl]indol-6-yl]benzamide

SMILES c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5

Canonical_SMILES Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)n(CCc1ccncc1)cc2

InChI 1/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)/f/h29H

InChI_3D 1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)

AuxInfo 1/1/N:1,2,3,4,25,5,10,11,26,12,21,22,23,24,7,6,9,8,15,13,14,19,18,17,16,20,33,27,30,29,28,31,32/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3;s4;d5;s1s5;d6s7;s3d4;s8d13;s6d9;s2d8;d7s9;s14;;;s21;s22;s15;s25;s10d11;s12s16s26;s17s21s22;s18s20;d20;s23s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:.868,-.4978,0;;2.9495,4.9113,0;4.5996,4.3752,0;2.6938,-.3125,0;-2.6039,2.4981,0;-3.4693,.9942,0;.868,1.5138,0;-4.3391,2.4955,0;3.2601,5.8673,0;4.9102,5.3312,0;3.2858,.5023,0;1.736,-.0012,0;-2.5995,1.4981,0;3.6208,4.1701,0;1.736,1.0058,0;-3.4693,2.9994,0;0,1.0058,0;-4.3435,1.4903,0;-1.732,1.0007,0;-4.3369,4.4968,0;-2.6019,4.4969,0;-4.3369,5.502,0;-2.6019,5.5021,0;3.3118,3.219,0;3.0028,2.268,0;4.242,6.0821,0;2.6938,1.3169,0;-3.4694,3.9994,0;-.8675,1.5032,0;-1.7291,.0007,0;-3.4695,6.0098,0;-5.2088,.989,0;.8677,-.9978,0;-.4327,-.2506,0;2.4606,4.8066,0;4.9336,4.0031,0;2.8483,-.788,0;-2.1713,2.7488,0;-3.4671,.4942,0;.868,2.0138,0;-4.7717,2.7461,0;2.9244,6.2379,0;5.3996,5.4337,0;3.7858,.5023,0;-4.507,4.0266,0;-4.8294,4.5832,0;-2.1094,4.5833,0;-2.4318,4.0268,0;-4.8292,5.4142,0;-4.5098,5.9712,0;-2.4291,5.9713,0;-2.1097,5.4144,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;-.869,2.0032,0;

Duplicates DB08730

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08730.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08730.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08730.sdf

Formula	C₂₆H₂₅FN₄O₂
MW	444.51
InChIKey	CPFBZMFUCGHBAP-PKRZOPRNNA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.645
PSA	59.39
MR	130.188
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.207
PM7_Total_Energy_ev	-5330.72367
PM7_Electronic_Energy_ev	-46577.02021
PM7_Dipole_Debye	3.37178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	436.34
PM7_COSMO_Volue_cubic_ang	538.62
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	2.538837552742616
OPENEYE_Name	3-fluoro-5-morpholino-~{N}-[1-[2-(4-pyridyl)ethyl]indol-6-yl]benzamide
SMILES	c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5
Canonical_SMILES	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)n(CCc1ccncc1)cc2
InChI	1/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)/f/h29H
InChI_3D	1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
AuxInfo	1/1/N:1,2,3,4,25,5,10,11,26,12,21,22,23,24,7,6,9,8,15,13,14,19,18,17,16,20,33,27,30,29,28,31,32/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3;s4;d5;s1s5;d6s7;s3d4;s8d13;s6d9;s2d8;d7s9;s14;;;s21;s22;s15;s25;s10d11;s12s16s26;s17s21s22;s18s20;d20;s23s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:.868,-.4978,0;;2.9495,4.9113,0;4.5996,4.3752,0;2.6938,-.3125,0;-2.6039,2.4981,0;-3.4693,.9942,0;.868,1.5138,0;-4.3391,2.4955,0;3.2601,5.8673,0;4.9102,5.3312,0;3.2858,.5023,0;1.736,-.0012,0;-2.5995,1.4981,0;3.6208,4.1701,0;1.736,1.0058,0;-3.4693,2.9994,0;0,1.0058,0;-4.3435,1.4903,0;-1.732,1.0007,0;-4.3369,4.4968,0;-2.6019,4.4969,0;-4.3369,5.502,0;-2.6019,5.5021,0;3.3118,3.219,0;3.0028,2.268,0;4.242,6.0821,0;2.6938,1.3169,0;-3.4694,3.9994,0;-.8675,1.5032,0;-1.7291,.0007,0;-3.4695,6.0098,0;-5.2088,.989,0;.8677,-.9978,0;-.4327,-.2506,0;2.4606,4.8066,0;4.9336,4.0031,0;2.8483,-.788,0;-2.1713,2.7488,0;-3.4671,.4942,0;.868,2.0138,0;-4.7717,2.7461,0;2.9244,6.2379,0;5.3996,5.4337,0;3.7858,.5023,0;-4.507,4.0266,0;-4.8294,4.5832,0;-2.1094,4.5833,0;-2.4318,4.0268,0;-4.8292,5.4142,0;-4.5098,5.9712,0;-2.4291,5.9713,0;-2.1097,5.4144,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;-.869,2.0032,0;
Duplicates	DB08730
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08730.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08730.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08730.sdf