CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107939_p0 (8497)

Formula C₂₄H₃₄N₄O₄

MW 442.56

InChIKey ZKKKIYRDQBHBMM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

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 2.4

logP 2.4146

PSA 94.47

MR 134.184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.86083

PM7_Total_Energy_ev -5333.22063

PM7_Electronic_Energy_ev -46860.74528

PM7_Dipole_Debye 4.81956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 475.72

PM7_COSMO_Volue_cubic_ang 541.47

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 2.3356511092903065

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

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCCO

Canonical_SMILES OCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C1CCCCC1

InChI 1/C24H34N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,29H,1-9,12-14,16-17H2,(H,25,26,30)/f/h26H

InChI_3D 1S/C24H34N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,29H,1-9,12-14,16-17H2,(H,25,26,30)

AuxInfo 1/1/N:12,13,14,20,21,19,15,16,18,2,1,22,24,23,3,10,11,4,17,6,5,7,9,8,25,26,27,28,31,29,30,32/E:(2,3)(7,8)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s19;s21;s5d8;s7s8;s8s10s11;s9s17s22;d7;d9;s24;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s31;/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;4.4313,1.3165,0;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-1.7205,-2.9993,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-.853,-3.4968,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;.0145,-3.9943,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.3392,-2.0681,0;-2.8367,-2.9355,0;-1.9692,-3.433,0;-1.4717,-2.5656,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;-1.1017,-3.9305,0;-.6043,-3.0631,0;4.585,-.7898,0;.0159,-4.4943,0;

Duplicates CHEMBL107939_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p0.sdf

Formula	C₂₄H₃₄N₄O₄
MW	442.56
InChIKey	ZKKKIYRDQBHBMM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
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	2.4
logP	2.4146
PSA	94.47
MR	134.184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.86083
PM7_Total_Energy_ev	-5333.22063
PM7_Electronic_Energy_ev	-46860.74528
PM7_Dipole_Debye	4.81956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	475.72
PM7_COSMO_Volue_cubic_ang	541.47
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	2.3356511092903065
OPENEYE_Name	~{N}-cyclohexyl-~{N}-(4-hydroxybutyl)-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCCO
Canonical_SMILES	OCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C1CCCCC1
InChI	1/C24H34N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,29H,1-9,12-14,16-17H2,(H,25,26,30)/f/h26H
InChI_3D	1S/C24H34N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,29H,1-9,12-14,16-17H2,(H,25,26,30)
AuxInfo	1/1/N:12,13,14,20,21,19,15,16,18,2,1,22,24,23,3,10,11,4,17,6,5,7,9,8,25,26,27,28,31,29,30,32/E:(2,3)(7,8)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s19;s21;s5d8;s7s8;s8s10s11;s9s17s22;d7;d9;s24;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s31;/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;4.4313,1.3165,0;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-1.7205,-2.9993,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-.853,-3.4968,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;.0145,-3.9943,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.3392,-2.0681,0;-2.8367,-2.9355,0;-1.9692,-3.433,0;-1.4717,-2.5656,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;-1.1017,-3.9305,0;-.6043,-3.0631,0;4.585,-.7898,0;.0159,-4.4943,0;
Duplicates	CHEMBL107939_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p0.sdf