CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192930_p7 (2535378)

Formula C₂₁H₂₇FN₃O

MW 356.46

InChIKey LEFPDFZTPWRJEV-RYDVNDBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 2.8268

PSA 48.95

MR 108.519

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.35755

PM7_Total_Energy_ev -4257.51456

PM7_Electronic_Energy_ev -32526.12282

PM7_Dipole_Debye 24.21808

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 402.02

PM7_COSMO_Volue_cubic_ang 448.49

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -6.846

PM7_Electronigativity_ev 6.846

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 6.9993602150537635

OPENEYE_Name ~{tert}-butyl-[2-[5-[(4-fluorophenyl)methylamino]indolin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CNc2ccc3c(c2)CCN3C(=O)C[NH2+]C(C)(C)C)F

Canonical_SMILES Fc1ccc(cc1)CNc1ccc2c(c1)CCN2C(=O)C[NH2+]C(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/p+1/fC21H27FN3O/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.9154,3.0997,0;6.1452,1.9136,0;5.7293,3.8699,0;-.8639,-1.5013,0;3.981,2.4759,0;5.9372,2.8917,0;2.6938,1.3169,0;-.8653,-.5013,0;4.9591,2.6838,0;2.3337,3.0111,0;-.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;7.0193,2.6106,0;6.8114,3.5887,0;7.4045,3.2036,0;6.6342,2.0175,0;5.6561,1.8096,0;6.2491,1.4245,0;5.2402,3.7659,0;6.2184,3.9738,0;5.6254,4.3589,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.0849,1.9868,0;3.877,2.965,0;-1.2987,-.2519,0;5.0631,2.1947,0;4.8551,3.1729,0;

Duplicates CHEMBL5192930_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p7.sdf

Formula	C₂₁H₂₇FN₃O
MW	356.46
InChIKey	LEFPDFZTPWRJEV-RYDVNDBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	2.8268
PSA	48.95
MR	108.519
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.35755
PM7_Total_Energy_ev	-4257.51456
PM7_Electronic_Energy_ev	-32526.12282
PM7_Dipole_Debye	24.21808
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	402.02
PM7_COSMO_Volue_cubic_ang	448.49
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-6.846
PM7_Electronigativity_ev	6.846
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	6.9993602150537635
OPENEYE_Name	~{tert}-butyl-[2-[5-[(4-fluorophenyl)methylamino]indolin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CNc2ccc3c(c2)CCN3C(=O)C[NH2+]C(C)(C)C)F
Canonical_SMILES	Fc1ccc(cc1)CNc1ccc2c(c1)CCN2C(=O)C[NH2+]C(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/p+1/fC21H27FN3O/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.9154,3.0997,0;6.1452,1.9136,0;5.7293,3.8699,0;-.8639,-1.5013,0;3.981,2.4759,0;5.9372,2.8917,0;2.6938,1.3169,0;-.8653,-.5013,0;4.9591,2.6838,0;2.3337,3.0111,0;-.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;7.0193,2.6106,0;6.8114,3.5887,0;7.4045,3.2036,0;6.6342,2.0175,0;5.6561,1.8096,0;6.2491,1.4245,0;5.2402,3.7659,0;6.2184,3.9738,0;5.6254,4.3589,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.0849,1.9868,0;3.877,2.965,0;-1.2987,-.2519,0;5.0631,2.1947,0;4.8551,3.1729,0;
Duplicates	CHEMBL5192930_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192930_p7.sdf