CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106498_p0 (6857)

Formula C₂₂H₃₀N₄O₄

MW 414.5

InChIKey JQNRKOGJYNZONP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.6328

PSA 94.47

MR 124.57

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.54155

PM7_Total_Energy_ev -5033.11063

PM7_Electronic_Energy_ev -41054.23399

PM7_Dipole_Debye 3.29597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.094

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 441.63

PM7_COSMO_Volue_cubic_ang 495.57

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.094

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.1435

PM7_Electronigativity_ev 4.1435

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 2.172964466523225

OPENEYE_Name ~{N}-cyclohexyl-4-[[(3~{S})-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl]oxy]-~{N}-methyl-butanamide

SMILES c1cc(cc2c1N=C3NC(=O)C(N3C2)CO)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES OC[C@H]1C(=O)NC2=Nc3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3

InChI 1/C22H30N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,27H,2-8,11,13-14H2,1H3,(H,23,24,29)/f/h24H

InChI_3D 1S/C22H30N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,27H,2-8,11,13-14H2,1H3,(H,23,24,29)/t19-/m0/s1

AuxInfo 1/1/N:18,11,12,13,21,14,15,19,2,1,22,3,10,20,4,17,6,5,16,9,7,8,23,24,26,25,29,28,27,30/E:(3,4)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;s9;s16;s19;s21;s5d8;s7s8;s8s10s16;s9s17s18;d7;d9;s20;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s29;/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;-4.3258,-.5068,0;2.6012,1.5124,0;-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;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;5.9471,2.191,0;-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;6.0234,.5007,0;-4.3229,-1.5068,0;6.8133,2.6907,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-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;4.2281,1.7733,0;-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;5.6973,2.6241,0;6.197,1.7579,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;6.8135,3.1907,0;

Duplicates CHEMBL106498_p0;CHEMBL107937_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p0.sdf

Formula	C₂₂H₃₀N₄O₄
MW	414.5
InChIKey	JQNRKOGJYNZONP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.6328
PSA	94.47
MR	124.57
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.54155
PM7_Total_Energy_ev	-5033.11063
PM7_Electronic_Energy_ev	-41054.23399
PM7_Dipole_Debye	3.29597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.094
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	441.63
PM7_COSMO_Volue_cubic_ang	495.57
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.094
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.1435
PM7_Electronigativity_ev	4.1435
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	2.172964466523225
OPENEYE_Name	~{N}-cyclohexyl-4-[[(3~{S})-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl]oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1N=C3NC(=O)C(N3C2)CO)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	OC[C@H]1C(=O)NC2=Nc3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3
InChI	1/C22H30N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,27H,2-8,11,13-14H2,1H3,(H,23,24,29)/f/h24H
InChI_3D	1S/C22H30N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,27H,2-8,11,13-14H2,1H3,(H,23,24,29)/t19-/m0/s1
AuxInfo	1/1/N:18,11,12,13,21,14,15,19,2,1,22,3,10,20,4,17,6,5,16,9,7,8,23,24,26,25,29,28,27,30/E:(3,4)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;s9;s16;s19;s21;s5d8;s7s8;s8s10s16;s9s17s18;d7;d9;s20;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s29;/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;-4.3258,-.5068,0;2.6012,1.5124,0;-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;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;5.9471,2.191,0;-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;6.0234,.5007,0;-4.3229,-1.5068,0;6.8133,2.6907,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-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;4.2281,1.7733,0;-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;5.6973,2.6241,0;6.197,1.7579,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;6.8135,3.1907,0;
Duplicates	CHEMBL106498_p0;CHEMBL107937_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106498_p0.sdf