CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196084_p0 (2538843)

Formula C₂₁H₂₅FN₆O

MW 396.47

InChIKey KXZLWAAQYGMLJX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.939

PSA 66.29

MR 114.1

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.77414

PM7_Total_Energy_ev -4793.62574

PM7_Electronic_Energy_ev -40154.60525

PM7_Dipole_Debye 2.03844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 409

PM7_COSMO_Volue_cubic_ang 476.55

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 3.156893382352941

OPENEYE_Name ~{N}-[3-(dimethylamino)propyl]-4-(5-fluoroindolin-1-yl)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carboxamide

SMILES c1cc(cc2c1N(CC2)c3c4c(cc(n4C)C(=O)NCCCN(C)C)ncn3)F

Canonical_SMILES CN(CCCNC(=O)c1cc2c(n1C)c(ncn2)N1CCc2c1ccc(c2)F)C

InChI 1/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)/f/h23H

InChI_3D 1S/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)

AuxInfo 1/1/N:17,18,16,19,2,1,14,20,21,15,3,4,5,6,10,7,9,11,8,12,13,29,26,22,23,27,24,25,28/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;d7;s1d6;s2d3;d4;s8;s11;s6;s14;;;;;s19;s19;d5s7;s5d12;s8s11s16;s9s12s15;s13s20;s17s18s21;d13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.5353,4.154,0;2.8768,4.6891,0;1.736,-.0012,0;4.5282,4.1539,0;4.217,3.1961,0;1.736,1.0058,0;;5.8466,3.1961,0;3.2346,2.9813,0;6.7976,2.8871,0;2.6938,-.3125,0;3.2858,.5023,0;5.0319,1.6043,0;12.0882,2.989,0;11.5528,1.3418,0;9.4429,2.9381,0;8.4919,3.2471,0;10.3939,2.629,0;3.8562,4.8944,0;2.566,3.7325,0;5.0318,2.6043,0;2.6938,1.3169,0;7.5408,3.5562,0;11.345,2.3199,0;7.0055,1.9089,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.8292,4.5585,0;2.5427,5.0611,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;4.5319,1.6043,0;5.5319,1.6044,0;5.0319,1.1043,0;11.7536,3.3606,0;12.4227,2.6174,0;12.4597,3.3236,0;12.0419,1.4457,0;11.0638,1.2378,0;11.6568,.8527,0;9.5974,3.4136,0;9.2884,2.4625,0;8.3373,2.7716,0;8.6464,3.7226,0;10.5485,3.1045,0;10.2394,2.1535,0;7.4369,4.0453,0;

Duplicates CHEMBL5196084_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p0.sdf

Formula	C₂₁H₂₅FN₆O
MW	396.47
InChIKey	KXZLWAAQYGMLJX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.939
PSA	66.29
MR	114.1
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.77414
PM7_Total_Energy_ev	-4793.62574
PM7_Electronic_Energy_ev	-40154.60525
PM7_Dipole_Debye	2.03844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	409
PM7_COSMO_Volue_cubic_ang	476.55
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	3.156893382352941
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-4-(5-fluoroindolin-1-yl)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILES	c1cc(cc2c1N(CC2)c3c4c(cc(n4C)C(=O)NCCCN(C)C)ncn3)F
Canonical_SMILES	CN(CCCNC(=O)c1cc2c(n1C)c(ncn2)N1CCc2c1ccc(c2)F)C
InChI	1/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)/f/h23H
InChI_3D	1S/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)
AuxInfo	1/1/N:17,18,16,19,2,1,14,20,21,15,3,4,5,6,10,7,9,11,8,12,13,29,26,22,23,27,24,25,28/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;d7;s1d6;s2d3;d4;s8;s11;s6;s14;;;;;s19;s19;d5s7;s5d12;s8s11s16;s9s12s15;s13s20;s17s18s21;d13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.5353,4.154,0;2.8768,4.6891,0;1.736,-.0012,0;4.5282,4.1539,0;4.217,3.1961,0;1.736,1.0058,0;;5.8466,3.1961,0;3.2346,2.9813,0;6.7976,2.8871,0;2.6938,-.3125,0;3.2858,.5023,0;5.0319,1.6043,0;12.0882,2.989,0;11.5528,1.3418,0;9.4429,2.9381,0;8.4919,3.2471,0;10.3939,2.629,0;3.8562,4.8944,0;2.566,3.7325,0;5.0318,2.6043,0;2.6938,1.3169,0;7.5408,3.5562,0;11.345,2.3199,0;7.0055,1.9089,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.8292,4.5585,0;2.5427,5.0611,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;4.5319,1.6043,0;5.5319,1.6044,0;5.0319,1.1043,0;11.7536,3.3606,0;12.4227,2.6174,0;12.4597,3.3236,0;12.0419,1.4457,0;11.0638,1.2378,0;11.6568,.8527,0;9.5974,3.4136,0;9.2884,2.4625,0;8.3373,2.7716,0;8.6464,3.7226,0;10.5485,3.1045,0;10.2394,2.1535,0;7.4369,4.0453,0;
Duplicates	CHEMBL5196084_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196084_p0.sdf