CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109052_p7 (9701)

Formula C₁₄H₁₇N₄O₃

MW 289.31

InChIKey CYZUGBYBAHEBLI-VQKWWGRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 0.8806

PSA 108.51

MR 87.8398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.14079

PM7_Total_Energy_ev -3573.371

PM7_Electronic_Energy_ev -23652.97455

PM7_Dipole_Debye 12.35724

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.081

PM7_LUMO_Energy_ev -4.699

PM7_COSMO_Area_square_ang 315.24

PM7_COSMO_Volue_cubic_ang 330.67

PM7_Electron_Affinity_ev 4.699

PM7_Ionization_Energy_ev 12.081

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -8.39

PM7_Electronigativity_ev 8.39

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 9.535640747764834

OPENEYE_Name 4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N

Canonical_SMILES NC(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)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)/p+1/fC14H17N4O3/h16-17H,15H2/q+1

InChI_3D 1S/C14H17N4O3/c15-12(19)2-1-5-21-10-3-4-11-9(6-10)7-18-8-13(20)17-14(18)16-11/h3-4,6,16H,1-2,5,7-8H2,(H2,15,19)(H,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:38nCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHH/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;s15;/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;2.6029,-.9989,0;

Duplicates CHEMBL109052_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p7.sdf

Formula	C₁₄H₁₇N₄O₃
MW	289.31
InChIKey	CYZUGBYBAHEBLI-VQKWWGRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	0.8806
PSA	108.51
MR	87.8398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.14079
PM7_Total_Energy_ev	-3573.371
PM7_Electronic_Energy_ev	-23652.97455
PM7_Dipole_Debye	12.35724
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.081
PM7_LUMO_Energy_ev	-4.699
PM7_COSMO_Area_square_ang	315.24
PM7_COSMO_Volue_cubic_ang	330.67
PM7_Electron_Affinity_ev	4.699
PM7_Ionization_Energy_ev	12.081
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-8.39
PM7_Electronigativity_ev	8.39
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	9.535640747764834
OPENEYE_Name	4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N
Canonical_SMILES	NC(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)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)/p+1/fC14H17N4O3/h16-17H,15H2/q+1
InChI_3D	1S/C14H17N4O3/c15-12(19)2-1-5-21-10-3-4-11-9(6-10)7-18-8-13(20)17-14(18)16-11/h3-4,6,16H,1-2,5,7-8H2,(H2,15,19)(H,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:38nCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHH/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;s15;/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;2.6029,-.9989,0;
Duplicates	CHEMBL109052_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109052_p7.sdf