CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187834 (2529769)

Formula C₁₈H₁₉FN₄O

MW 326.37

InChIKey MTOMUSIHYNTPQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.7838

PSA 54.04

MR 93.8337

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.92543

PM7_Total_Energy_ev -3972.02666

PM7_Electronic_Energy_ev -31230.28522

PM7_Dipole_Debye 4.46718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 310.01

PM7_COSMO_Volue_cubic_ang 391.04

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.3688183040078203

OPENEYE_Name 4-[4-[2-(5-fluoro-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

SMILES c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CCOCC4)F

Canonical_SMILES Fc1ccc2c(c1)c(CCc1ccnc(n1)N1CCOCC1)c[nH]2

InChI 1/C18H19FN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2

InChI_3D 1S/C18H19FN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2

AuxInfo 1/0/N:17,2,18,1,3,5,13,14,15,16,4,6,8,10,11,7,9,12,24,19,21,20,22,23/E:(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13;s14;s8;s11s17;s5d12;d11s12;s6s9;s12s13s14;s15s16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2391,-7.0941,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates CHEMBL5187834

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187834.sdf

Formula	C₁₈H₁₉FN₄O
MW	326.37
InChIKey	MTOMUSIHYNTPQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.7838
PSA	54.04
MR	93.8337
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.92543
PM7_Total_Energy_ev	-3972.02666
PM7_Electronic_Energy_ev	-31230.28522
PM7_Dipole_Debye	4.46718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	310.01
PM7_COSMO_Volue_cubic_ang	391.04
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.3688183040078203
OPENEYE_Name	4-[4-[2-(5-fluoro-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
SMILES	c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CCOCC4)F
Canonical_SMILES	Fc1ccc2c(c1)c(CCc1ccnc(n1)N1CCOCC1)c[nH]2
InChI	1/C18H19FN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2
InChI_3D	1S/C18H19FN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2
AuxInfo	1/0/N:17,2,18,1,3,5,13,14,15,16,4,6,8,10,11,7,9,12,24,19,21,20,22,23/E:(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13;s14;s8;s11s17;s5d12;d11s12;s6s9;s12s13s14;s15s16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2391,-7.0941,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	CHEMBL5187834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187834.sdf