CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108414 (8997)

Formula C₂₁H₂₆N₄O₄

MW 398.46

InChIKey FYVPIOXIQWWKTG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.4367

PSA 93.53

MR 113.136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.82955

PM7_Total_Energy_ev -4856.75877

PM7_Electronic_Energy_ev -38111.86566

PM7_Dipole_Debye 7.36866

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 420.04

PM7_COSMO_Volue_cubic_ang 466.12

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.9853561024610746

OPENEYE_Name ~{N}-cyclohexyl-4-[(2,5-dioxo-1,3-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]-~{N}-methyl-butanamide

SMILES c1cc(cc2c1nc3n(c2=O)CC(=O)N3)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1Cn2c(N1)nc1c(c2=O)cc(cc1)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C21H26N4O4/c1-24(14-6-3-2-4-7-14)19(27)8-5-11-29-15-9-10-17-16(12-15)20(28)25-13-18(26)23-21(25)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,22,23,26)/f/h23H

InChI_3D 1S/C21H26N4O4/c1-24(14-6-3-2-4-7-14)19(27)8-5-11-29-15-9-10-17-16(12-15)20(28)25-13-18(26)23-21(25)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,22,23,26)

AuxInfo 1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,11,17,6,4,5,8,10,7,9,22,23,25,24,27,28,26,29/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;;s12;s12;s13;s14;s15s16;;s10;s19;s20;s5d9;s8s9;s7s9s11;s10s17s18;d7;d8;d10;s6s21;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;4.4313,1.3165,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;2.5999,2.5124,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.2281,1.7733,0;4.8644,1.5664,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;

Duplicates CHEMBL108414

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108414.sdf

Formula	C₂₁H₂₆N₄O₄
MW	398.46
InChIKey	FYVPIOXIQWWKTG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.4367
PSA	93.53
MR	113.136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.82955
PM7_Total_Energy_ev	-4856.75877
PM7_Electronic_Energy_ev	-38111.86566
PM7_Dipole_Debye	7.36866
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	420.04
PM7_COSMO_Volue_cubic_ang	466.12
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.9853561024610746
OPENEYE_Name	~{N}-cyclohexyl-4-[(2,5-dioxo-1,3-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1nc3n(c2=O)CC(=O)N3)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1Cn2c(N1)nc1c(c2=O)cc(cc1)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C21H26N4O4/c1-24(14-6-3-2-4-7-14)19(27)8-5-11-29-15-9-10-17-16(12-15)20(28)25-13-18(26)23-21(25)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,22,23,26)/f/h23H
InChI_3D	1S/C21H26N4O4/c1-24(14-6-3-2-4-7-14)19(27)8-5-11-29-15-9-10-17-16(12-15)20(28)25-13-18(26)23-21(25)22-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,22,23,26)
AuxInfo	1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,11,17,6,4,5,8,10,7,9,22,23,25,24,27,28,26,29/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;;s12;s12;s13;s14;s15s16;;s10;s19;s20;s5d9;s8s9;s7s9s11;s10s17s18;d7;d8;d10;s6s21;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;4.4313,1.3165,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;2.5999,2.5124,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.2281,1.7733,0;4.8644,1.5664,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;
Duplicates	CHEMBL108414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108414.sdf