CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195839 (2538574)

Formula C₁₉H₂₂N₄O

MW 322.41

InChIKey MEOJUQQWAFPEQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

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 2.11

logP 3.0348

PSA 54.04

MR 98.6827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.26939

PM7_Total_Energy_ev -3669.80085

PM7_Electronic_Energy_ev -31101.52689

PM7_Dipole_Debye 3.58928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 312.77

PM7_COSMO_Volue_cubic_ang 403.54

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.1535

PM7_Electronigativity_ev 4.1535

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.0842771837622327

OPENEYE_Name 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]-1,4-oxazepane

SMILES c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CCCOCC4

Canonical_SMILES O1CCCN(CC1)c1nccc(n1)CCc1c[nH]c2c1cccc2

InChI 1/C19H22N4O/c1-2-5-18-17(4-1)15(14-21-18)6-7-16-8-9-20-19(22-16)23-10-3-12-24-13-11-23/h1-2,4-5,8-9,14,21H,3,6-7,10-13H2

InChI_3D 1S/C19H22N4O/c1-2-5-18-17(4-1)15(14-21-18)6-7-16-8-9-20-19(22-16)23-10-3-12-24-13-11-23/h1-2,4-5,8-9,14,21H,3,6-7,10-13H2

AuxInfo 1/0/N:1,2,13,3,4,18,19,5,6,14,15,16,17,7,9,11,8,10,12,20,22,21,23,24/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7s8;d4s8;s5;;;s13;;s13;s15;s9;s11s18;s6d12;d11s12;s7s10;s12s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/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;.7987,-5.8915,0;1.6237,-5.3204,0;2.9664,-6.5369,0;.7382,-6.8927,0;2.4712,-7.4138,0;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;1.4835,-7.5699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.999,0;5.3993,-4.4295,0;3.7858,.5023,0;.3052,-5.972,0;.6116,-5.4278,0;1.2541,-4.9837,0;1.8688,-4.8846,0;3.3766,-6.2509,0;3.3363,-6.8733,0;.4933,-7.3286,0;.2585,-6.7516,0;2.9503,-7.557,0;2.4378,-7.9127,0;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 CHEMBL5195839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195839.sdf

Formula	C₁₉H₂₂N₄O
MW	322.41
InChIKey	MEOJUQQWAFPEQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
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	2.11
logP	3.0348
PSA	54.04
MR	98.6827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.26939
PM7_Total_Energy_ev	-3669.80085
PM7_Electronic_Energy_ev	-31101.52689
PM7_Dipole_Debye	3.58928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	312.77
PM7_COSMO_Volue_cubic_ang	403.54
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.1535
PM7_Electronigativity_ev	4.1535
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.0842771837622327
OPENEYE_Name	4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]-1,4-oxazepane
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CCCOCC4
Canonical_SMILES	O1CCCN(CC1)c1nccc(n1)CCc1c[nH]c2c1cccc2
InChI	1/C19H22N4O/c1-2-5-18-17(4-1)15(14-21-18)6-7-16-8-9-20-19(22-16)23-10-3-12-24-13-11-23/h1-2,4-5,8-9,14,21H,3,6-7,10-13H2
InChI_3D	1S/C19H22N4O/c1-2-5-18-17(4-1)15(14-21-18)6-7-16-8-9-20-19(22-16)23-10-3-12-24-13-11-23/h1-2,4-5,8-9,14,21H,3,6-7,10-13H2
AuxInfo	1/0/N:1,2,13,3,4,18,19,5,6,14,15,16,17,7,9,11,8,10,12,20,22,21,23,24/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d7s8;d4s8;s5;;;s13;;s13;s15;s9;s11s18;s6d12;d11s12;s7s10;s12s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/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;.7987,-5.8915,0;1.6237,-5.3204,0;2.9664,-6.5369,0;.7382,-6.8927,0;2.4712,-7.4138,0;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;1.4835,-7.5699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.999,0;5.3993,-4.4295,0;3.7858,.5023,0;.3052,-5.972,0;.6116,-5.4278,0;1.2541,-4.9837,0;1.8688,-4.8846,0;3.3766,-6.2509,0;3.3363,-6.8733,0;.4933,-7.3286,0;.2585,-6.7516,0;2.9503,-7.557,0;2.4378,-7.9127,0;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	CHEMBL5195839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195839.sdf