CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189012 (2531042)

Formula C₁₈H₁₉ClN₄O

MW 342.83

InChIKey JNRWPMLQQGDGRF-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 5

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 2.36

logP 3.2965

PSA 54.04

MR 98.8857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.84306

PM7_Total_Energy_ev -3772.07655

PM7_Electronic_Energy_ev -30608.99048

PM7_Dipole_Debye 5.93335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 324.77

PM7_COSMO_Volue_cubic_ang 406.61

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.341323254249725

OPENEYE_Name 5-chloro-3-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethyl]-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CC(C4)OC)Cl

Canonical_SMILES COC1CN(C1)c1nccc(n1)CCc1c[nH]c2c1cc(Cl)cc2

InChI 1/C18H19ClN4O/c1-24-15-10-23(11-15)18-20-7-6-14(22-18)4-2-12-9-21-17-5-3-13(19)8-16(12)17/h3,5-9,15,21H,2,4,10-11H2,1H3

InChI_3D 1S/C18H19ClN4O/c1-24-15-10-23(11-15)18-20-7-6-14(22-18)4-2-12-9-21-17-5-3-13(19)8-16(12)17/h3,5-9,15,21H,2,4,10-11H2,1H3

AuxInfo 1/0/N:16,17,2,18,1,3,5,4,6,13,14,8,10,11,15,7,9,12,24,19,21,20,22,23/E:(10,11)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13s14;;s8;s11s17;s5d12;d11s12;s6s9;s12s13s14;s15s16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;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;1.59,-5.6535,0;2.6381,-6.6028,0;1.6394,-6.6522,0;1.7382,-8.6497,0;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;1.6888,-7.6509,0;-.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;1.0906,-5.6782,0;1.5653,-5.1541,0;3.1375,-6.5781,0;2.6628,-7.1021,0;1.14,-6.6769,0;2.2376,-8.625,0;1.2388,-8.6744,0;1.7629,-9.1491,0;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 CHEMBL5189012

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189012.sdf

Formula	C₁₈H₁₉ClN₄O
MW	342.83
InChIKey	JNRWPMLQQGDGRF-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	5
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	2.36
logP	3.2965
PSA	54.04
MR	98.8857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.84306
PM7_Total_Energy_ev	-3772.07655
PM7_Electronic_Energy_ev	-30608.99048
PM7_Dipole_Debye	5.93335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	324.77
PM7_COSMO_Volue_cubic_ang	406.61
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.341323254249725
OPENEYE_Name	5-chloro-3-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethyl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CC(C4)OC)Cl
Canonical_SMILES	COC1CN(C1)c1nccc(n1)CCc1c[nH]c2c1cc(Cl)cc2
InChI	1/C18H19ClN4O/c1-24-15-10-23(11-15)18-20-7-6-14(22-18)4-2-12-9-21-17-5-3-13(19)8-16(12)17/h3,5-9,15,21H,2,4,10-11H2,1H3
InChI_3D	1S/C18H19ClN4O/c1-24-15-10-23(11-15)18-20-7-6-14(22-18)4-2-12-9-21-17-5-3-13(19)8-16(12)17/h3,5-9,15,21H,2,4,10-11H2,1H3
AuxInfo	1/0/N:16,17,2,18,1,3,5,4,6,13,14,8,10,11,15,7,9,12,24,19,21,20,22,23/E:(10,11)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13s14;;s8;s11s17;s5d12;d11s12;s6s9;s12s13s14;s15s16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;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;1.59,-5.6535,0;2.6381,-6.6028,0;1.6394,-6.6522,0;1.7382,-8.6497,0;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;1.6888,-7.6509,0;-.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;1.0906,-5.6782,0;1.5653,-5.1541,0;3.1375,-6.5781,0;2.6628,-7.1021,0;1.14,-6.6769,0;2.2376,-8.625,0;1.2388,-8.6744,0;1.7629,-9.1491,0;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	CHEMBL5189012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189012.sdf