CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191883 (2534224)

Formula C₁₈H₂₀N₄O

MW 308.38

InChIKey QBKGRPZXIQLLMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

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 1.75

logP 2.6431

PSA 54.04

MR 93.8757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.6525

PM7_Total_Energy_ev -3518.51364

PM7_Electronic_Energy_ev -28169.22881

PM7_Dipole_Debye 3.90221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 315.38

PM7_COSMO_Volue_cubic_ang 382.7

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.075

PM7_Electronigativity_ev 4.075

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.005994805508577

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

SMILES c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CC(C4)OC

Canonical_SMILES COC1CN(C1)c1nccc(n1)CCc1c[nH]c2c1cccc2

InChI 1/C18H20N4O/c1-23-15-11-22(12-15)18-19-9-8-14(21-18)7-6-13-10-20-17-5-3-2-4-16(13)17/h2-5,8-10,15,20H,6-7,11-12H2,1H3

InChI_3D 1S/C18H20N4O/c1-23-15-11-22(12-15)18-19-9-8-14(21-18)7-6-13-10-20-17-5-3-2-4-16(13)17/h2-5,8-10,15,20H,6-7,11-12H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,17,18,5,6,7,13,14,9,11,15,8,10,12,19,21,20,22,23/E:(11,12)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7s8;d4s8;s5;;;;s13s14;;s9;s11s17;s6d12;d11s12;s7s10;s12s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.5994,-3.371,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.9989,0;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;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates CHEMBL5191883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191883.sdf

Formula	C₁₈H₂₀N₄O
MW	308.38
InChIKey	QBKGRPZXIQLLMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
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	1.75
logP	2.6431
PSA	54.04
MR	93.8757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.6525
PM7_Total_Energy_ev	-3518.51364
PM7_Electronic_Energy_ev	-28169.22881
PM7_Dipole_Debye	3.90221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	315.38
PM7_COSMO_Volue_cubic_ang	382.7
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.075
PM7_Electronigativity_ev	4.075
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.005994805508577
OPENEYE_Name	3-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CC(C4)OC
Canonical_SMILES	COC1CN(C1)c1nccc(n1)CCc1c[nH]c2c1cccc2
InChI	1/C18H20N4O/c1-23-15-11-22(12-15)18-19-9-8-14(21-18)7-6-13-10-20-17-5-3-2-4-16(13)17/h2-5,8-10,15,20H,6-7,11-12H2,1H3
InChI_3D	1S/C18H20N4O/c1-23-15-11-22(12-15)18-19-9-8-14(21-18)7-6-13-10-20-17-5-3-2-4-16(13)17/h2-5,8-10,15,20H,6-7,11-12H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,17,18,5,6,7,13,14,9,11,15,8,10,12,19,21,20,22,23/E:(11,12)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7s8;d4s8;s5;;;;s13s14;;s9;s11s17;s6d12;d11s12;s7s10;s12s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.5994,-3.371,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.9989,0;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;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	CHEMBL5191883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191883.sdf