CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108703_p0 (9322)

Formula C₂₀H₂₆N₄O₄

MW 386.45

InChIKey YQRGHAWXKAIONB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.1017

PSA 83.47

MR 115.268

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.67506

PM7_Total_Energy_ev -4733.35504

PM7_Electronic_Energy_ev -37285.20811

PM7_Dipole_Debye 3.57556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 410.62

PM7_COSMO_Volue_cubic_ang 454.76

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.333573243788624

OPENEYE_Name 2-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl ~{N}-cyclohexyl-~{N}-methyl-carbamate

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCCOC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCOC(=O)N(C1CCCCC1)C

InChI 1/C20H26N4O4/c1-23(15-5-3-2-4-6-15)20(26)28-10-9-27-16-7-8-17-14(11-16)12-24-13-18(25)22-19(24)21-17/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,22,25)/f/h22H

InChI_3D 1S/C20H26N4O4/c1-23(15-5-3-2-4-6-15)20(26)28-10-9-27-16-7-8-17-14(11-16)12-24-13-18(25)22-19(24)21-17/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,22,25)

AuxInfo 1/1/N:18,12,13,14,15,16,2,1,19,20,3,10,11,4,17,6,5,7,8,9,21,22,24,23,25,26,27,28/E:(3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;;s19;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s19;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3287,.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.4007,2.7498,0;-6.4152,2.5799,0;-8.045,1.985,0;-6.0705,1.6357,0;-7.7003,1.0407,0;-6.7113,.8613,0;-5.1903,-1.0093,0;-1.732,1.0007,0;-2.5966,.4982,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3316,1.4932,0;-.8675,1.5032,0;-3.4612,-.0043,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-7.8337,2.9998,0;-7.2305,3.22,0;-6.4166,3.0799,0;-5.9229,2.6677,0;-8.478,1.735,0;-8.366,2.3684,0;-5.6382,1.8869,0;-5.7472,1.2542,0;-7.7018,.5408,0;-8.1928,.9544,0;-6.8828,.3916,0;-5.6903,-1.0108,0;-4.6903,-1.0079,0;-5.1889,-1.5093,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.3454,.0659,0;-2.8479,.9305,0;4.585,-.7898,0;

Duplicates CHEMBL108703_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108703_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108703_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108703_p0.sdf

Formula	C₂₀H₂₆N₄O₄
MW	386.45
InChIKey	YQRGHAWXKAIONB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.1017
PSA	83.47
MR	115.268
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.67506
PM7_Total_Energy_ev	-4733.35504
PM7_Electronic_Energy_ev	-37285.20811
PM7_Dipole_Debye	3.57556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	410.62
PM7_COSMO_Volue_cubic_ang	454.76
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.333573243788624
OPENEYE_Name	2-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl ~{N}-cyclohexyl-~{N}-methyl-carbamate
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCCOC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCOC(=O)N(C1CCCCC1)C
InChI	1/C20H26N4O4/c1-23(15-5-3-2-4-6-15)20(26)28-10-9-27-16-7-8-17-14(11-16)12-24-13-18(25)22-19(24)21-17/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,22,25)/f/h22H
InChI_3D	1S/C20H26N4O4/c1-23(15-5-3-2-4-6-15)20(26)28-10-9-27-16-7-8-17-14(11-16)12-24-13-18(25)22-19(24)21-17/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,22,25)
AuxInfo	1/1/N:18,12,13,14,15,16,2,1,19,20,3,10,11,4,17,6,5,7,8,9,21,22,24,23,25,26,27,28/E:(3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;;s19;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s19;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3287,.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.4007,2.7498,0;-6.4152,2.5799,0;-8.045,1.985,0;-6.0705,1.6357,0;-7.7003,1.0407,0;-6.7113,.8613,0;-5.1903,-1.0093,0;-1.732,1.0007,0;-2.5966,.4982,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3316,1.4932,0;-.8675,1.5032,0;-3.4612,-.0043,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-7.8337,2.9998,0;-7.2305,3.22,0;-6.4166,3.0799,0;-5.9229,2.6677,0;-8.478,1.735,0;-8.366,2.3684,0;-5.6382,1.8869,0;-5.7472,1.2542,0;-7.7018,.5408,0;-8.1928,.9544,0;-6.8828,.3916,0;-5.6903,-1.0108,0;-4.6903,-1.0079,0;-5.1889,-1.5093,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.3454,.0659,0;-2.8479,.9305,0;4.585,-.7898,0;
Duplicates	CHEMBL108703_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108703_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108703_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108703_p0.sdf