CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192930_p0 (2535377)

Formula C₂₁H₂₆FN₃O

MW 355.46

InChIKey LEFPDFZTPWRJEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.2439

PSA 44.37

MR 107.261

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.30396

PM7_Total_Energy_ev -4250.01903

PM7_Electronic_Energy_ev -32149.91609

PM7_Dipole_Debye 4.84194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.698

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 401.43

PM7_COSMO_Volue_cubic_ang 445.23

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 7.698

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -4.078

PM7_Electronigativity_ev 4.078

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 2.2969729281767957

OPENEYE_Name 2-(~{tert}-butylamino)-1-[5-[(4-fluorophenyl)methylamino]indolin-1-yl]ethanone

SMILES c1cc(ccc1CNc2ccc3c(c2)CCN3C(=O)CNC(C)(C)C)F

Canonical_SMILES Fc1ccc(cc1)CNc1ccc2c(c1)CCN2C(=O)CNC(C)(C)C

InChI 1/C21H26FN3O/c1-21(2,3)24-14-20(26)25-11-10-16-12-18(8-9-19(16)25)23-13-15-4-6-17(22)7-5-15/h4-9,12,23-24H,10-11,13-14H2,1-3H3

InChI_3D 1S/C21H26FN3O/c1-21(2,3)24-14-20(26)25-11-10-16-12-18(8-9-19(16)25)23-13-15-4-6-17(22)7-5-15/h4-9,12,23-24H,10-11,13-14H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,5,6,4,3,14,15,7,19,20,9,8,12,11,10,13,21,26,23,24,22,25/E:(1,2,3)(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;;s9;s13;s16s17s18;s10s13s15;s11s19;s20s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:.0058,-2.9975,0;-1.7292,-3,0;.868,1.5138,0;0,1.0058,0;.0073,-4.0027,0;-1.7277,-4.0052,0;.868,-.4978,0;1.736,-.0012,0;-.8624,-2.5012,0;1.736,1.0058,0;;-.8595,-4.5116,0;3.2346,2.9813,0;2.6938,-.3125,0;3.2858,.5023,0;5.8089,5.2992,0;6.4509,4.0392,0;4.5488,4.6572,0;-.8639,-1.5013,0;4.2127,3.1892,0;5.4999,4.3482,0;2.6938,1.3169,0;-.8653,-.5013,0;5.1908,3.3971,0;2.5654,3.7244,0;-.8581,-5.5116,0;.4381,-2.7462,0;-2.1622,-2.75,0;.868,2.0138,0;-.4337,1.2545,0;.4414,-4.2508,0;-2.1611,-4.2546,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;5.3333,5.4537,0;6.2844,5.1447,0;5.9634,5.7748,0;6.6054,4.5147,0;6.9264,3.8847,0;6.2964,3.5636,0;4.3943,4.1816,0;4.7033,5.1327,0;4.0733,4.8117,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.1087,3.6783,0;4.3167,2.7001,0;-1.2987,-.2519,0;5.5254,3.0255,0;

Duplicates CHEMBL5192930_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p0.sdf

Formula	C₂₁H₂₆FN₃O
MW	355.46
InChIKey	LEFPDFZTPWRJEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.2439
PSA	44.37
MR	107.261
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.30396
PM7_Total_Energy_ev	-4250.01903
PM7_Electronic_Energy_ev	-32149.91609
PM7_Dipole_Debye	4.84194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.698
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	401.43
PM7_COSMO_Volue_cubic_ang	445.23
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	7.698
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-4.078
PM7_Electronigativity_ev	4.078
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	2.2969729281767957
OPENEYE_Name	2-(~{tert}-butylamino)-1-[5-[(4-fluorophenyl)methylamino]indolin-1-yl]ethanone
SMILES	c1cc(ccc1CNc2ccc3c(c2)CCN3C(=O)CNC(C)(C)C)F
Canonical_SMILES	Fc1ccc(cc1)CNc1ccc2c(c1)CCN2C(=O)CNC(C)(C)C
InChI	1/C21H26FN3O/c1-21(2,3)24-14-20(26)25-11-10-16-12-18(8-9-19(16)25)23-13-15-4-6-17(22)7-5-15/h4-9,12,23-24H,10-11,13-14H2,1-3H3
InChI_3D	1S/C21H26FN3O/c1-21(2,3)24-14-20(26)25-11-10-16-12-18(8-9-19(16)25)23-13-15-4-6-17(22)7-5-15/h4-9,12,23-24H,10-11,13-14H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,5,6,4,3,14,15,7,19,20,9,8,12,11,10,13,21,26,23,24,22,25/E:(1,2,3)(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;;s9;s13;s16s17s18;s10s13s15;s11s19;s20s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:.0058,-2.9975,0;-1.7292,-3,0;.868,1.5138,0;0,1.0058,0;.0073,-4.0027,0;-1.7277,-4.0052,0;.868,-.4978,0;1.736,-.0012,0;-.8624,-2.5012,0;1.736,1.0058,0;;-.8595,-4.5116,0;3.2346,2.9813,0;2.6938,-.3125,0;3.2858,.5023,0;5.8089,5.2992,0;6.4509,4.0392,0;4.5488,4.6572,0;-.8639,-1.5013,0;4.2127,3.1892,0;5.4999,4.3482,0;2.6938,1.3169,0;-.8653,-.5013,0;5.1908,3.3971,0;2.5654,3.7244,0;-.8581,-5.5116,0;.4381,-2.7462,0;-2.1622,-2.75,0;.868,2.0138,0;-.4337,1.2545,0;.4414,-4.2508,0;-2.1611,-4.2546,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;5.3333,5.4537,0;6.2844,5.1447,0;5.9634,5.7748,0;6.6054,4.5147,0;6.9264,3.8847,0;6.2964,3.5636,0;4.3943,4.1816,0;4.7033,5.1327,0;4.0733,4.8117,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.1087,3.6783,0;4.3167,2.7001,0;-1.2987,-.2519,0;5.5254,3.0255,0;
Duplicates	CHEMBL5192930_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p0.sdf