CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109052_p0 (9700)

Formula C₁₄H₁₆N₄O₃

MW 288.31

InChIKey CYZUGBYBAHEBLI-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 0.6664

PSA 97.02

MR 86.8771

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.52923

PM7_Total_Energy_ev -3566.02279

PM7_Electronic_Energy_ev -23319.14403

PM7_Dipole_Debye 3.85682

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 312.39

PM7_COSMO_Volue_cubic_ang 327.31

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.3402421225107135

OPENEYE_Name 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

Canonical_SMILES NC(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1

InChI 1/C14H16N4O3/c15-12(19)2-1-5-21-10-3-4-11-9(6-10)7-18-8-13(20)17-14(18)16-11/h3-4,6H,1-2,5,7-8H2,(H2,15,19)(H,16,17,20)/f/h17H,15H2

InChI_3D 1S/C14H16N4O3/c15-12(19)2-1-5-21-10-3-4-11-9(6-10)7-18-8-13(20)17-14(18)16-11/h3-4,6H,1-2,5,7-8H2,(H2,15,19)(H,16,17,20)

AuxInfo 1/1/N:13,12,2,1,14,3,10,11,4,6,5,9,7,8,18,15,16,17,20,19,21/F:m/rA:37nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;s9;s12;s13;s5d8;s7s8;s8s10s11;s9;d7;d9;s6s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s18;/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;-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;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.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;-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;-3.8891,-1.7556,0;-4.7552,-1.7581,0;

Duplicates CHEMBL109052_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p0.sdf

Formula	C₁₄H₁₆N₄O₃
MW	288.31
InChIKey	CYZUGBYBAHEBLI-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	0.6664
PSA	97.02
MR	86.8771
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.52923
PM7_Total_Energy_ev	-3566.02279
PM7_Electronic_Energy_ev	-23319.14403
PM7_Dipole_Debye	3.85682
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	312.39
PM7_COSMO_Volue_cubic_ang	327.31
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.3402421225107135
OPENEYE_Name	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
Canonical_SMILES	NC(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1
InChI	1/C14H16N4O3/c15-12(19)2-1-5-21-10-3-4-11-9(6-10)7-18-8-13(20)17-14(18)16-11/h3-4,6H,1-2,5,7-8H2,(H2,15,19)(H,16,17,20)/f/h17H,15H2
InChI_3D	1S/C14H16N4O3/c15-12(19)2-1-5-21-10-3-4-11-9(6-10)7-18-8-13(20)17-14(18)16-11/h3-4,6H,1-2,5,7-8H2,(H2,15,19)(H,16,17,20)
AuxInfo	1/1/N:13,12,2,1,14,3,10,11,4,6,5,9,7,8,18,15,16,17,20,19,21/F:m/rA:37nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;s9;s12;s13;s5d8;s7s8;s8s10s11;s9;d7;d9;s6s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s18;/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;-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;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.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;-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;-3.8891,-1.7556,0;-4.7552,-1.7581,0;
Duplicates	CHEMBL109052_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p0.sdf