CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185053 (2526811)

Formula C₂₅H₂₅FN₄O₂

MW 432.5

InChIKey DSIVPEFSLBMFED-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.5855

PSA 68.92

MR 121.444

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.28495

PM7_Total_Energy_ev -5208.5259

PM7_Electronic_Energy_ev -46969.65042

PM7_Dipole_Debye 7.36516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 405.91

PM7_COSMO_Volue_cubic_ang 535.42

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.917863765642776

OPENEYE_Name 4-[1-(4-fluorobenzoyl)indol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)butanamide

SMILES c1ccc2c(c1)c(cn2C(=O)c3ccc(cc3)F)CCCC(=O)NCCCn4ccnc4

Canonical_SMILES O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)C(=O)c1ccc(cc1)F

InChI 1/C25H25FN4O2/c26-21-11-9-19(10-12-21)25(32)30-17-20(22-6-1-2-7-23(22)30)5-3-8-24(31)28-13-4-15-29-16-14-27-18-29/h1-2,6-7,9-12,14,16-18H,3-5,8,13,15H2,(H,28,31)/f/h28H

InChI_3D 1S/C25H25FN4O2/c26-21-11-9-19(10-12-21)25(32)30-17-20(22-6-1-2-7-23(22)30)5-3-8-24(31)28-13-4-15-29-16-14-27-18-29/h1-2,6-7,9-12,14,16-18H,3-5,8,13,15H2,(H,28,31)

AuxInfo 1/1/N:1,2,22,23,20,3,6,21,4,5,7,8,25,9,24,10,11,12,14,15,17,13,16,19,18,32,26,29,27,28,31,30/E:(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;d3;s4d5;d11s13;d6s13;s7d8;s14;;s15;s19;s20s21;;s23;s23;s9d12;s10s12s24;s11s16s18;s19s25;d18;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;4.2872,3.4279,0;4.648,1.7308,0;.868,1.5138,0;5.2704,3.6369,0;5.6312,1.9398,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;3.981,2.4759,0;2.6938,-.3125,0;1.736,1.0058,0;5.9474,2.8939,0;3.0028,2.268,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;2.3337,3.0111,0;3.2605,-4.8599,0;6.9256,3.1018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.9521,3.7989,0;4.4928,1.2555,0;.868,2.0138,0;5.4235,4.1129,0;5.9647,1.5672,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;

Duplicates CHEMBL5185053

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185053.sdf

Formula	C₂₅H₂₅FN₄O₂
MW	432.5
InChIKey	DSIVPEFSLBMFED-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.5855
PSA	68.92
MR	121.444
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.28495
PM7_Total_Energy_ev	-5208.5259
PM7_Electronic_Energy_ev	-46969.65042
PM7_Dipole_Debye	7.36516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	405.91
PM7_COSMO_Volue_cubic_ang	535.42
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.917863765642776
OPENEYE_Name	4-[1-(4-fluorobenzoyl)indol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)butanamide
SMILES	c1ccc2c(c1)c(cn2C(=O)c3ccc(cc3)F)CCCC(=O)NCCCn4ccnc4
Canonical_SMILES	O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)C(=O)c1ccc(cc1)F
InChI	1/C25H25FN4O2/c26-21-11-9-19(10-12-21)25(32)30-17-20(22-6-1-2-7-23(22)30)5-3-8-24(31)28-13-4-15-29-16-14-27-18-29/h1-2,6-7,9-12,14,16-18H,3-5,8,13,15H2,(H,28,31)/f/h28H
InChI_3D	1S/C25H25FN4O2/c26-21-11-9-19(10-12-21)25(32)30-17-20(22-6-1-2-7-23(22)30)5-3-8-24(31)28-13-4-15-29-16-14-27-18-29/h1-2,6-7,9-12,14,16-18H,3-5,8,13,15H2,(H,28,31)
AuxInfo	1/1/N:1,2,22,23,20,3,6,21,4,5,7,8,25,9,24,10,11,12,14,15,17,13,16,19,18,32,26,29,27,28,31,30/E:(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;d3;s4d5;d11s13;d6s13;s7d8;s14;;s15;s19;s20s21;;s23;s23;s9d12;s10s12s24;s11s16s18;s19s25;d18;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;4.2872,3.4279,0;4.648,1.7308,0;.868,1.5138,0;5.2704,3.6369,0;5.6312,1.9398,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;3.981,2.4759,0;2.6938,-.3125,0;1.736,1.0058,0;5.9474,2.8939,0;3.0028,2.268,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;2.3337,3.0111,0;3.2605,-4.8599,0;6.9256,3.1018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.9521,3.7989,0;4.4928,1.2555,0;.868,2.0138,0;5.4235,4.1129,0;5.9647,1.5672,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;
Duplicates	CHEMBL5185053
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185053.sdf