CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106923_p7 (7349)

Formula C₁₅H₁₉N₄O₃

MW 303.34

InChIKey QYIYMHQAIMQJHA-IVOWICAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.8319

PSA 94.52

MR 92.7411

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.83569

PM7_Total_Energy_ev -3723.0841

PM7_Electronic_Energy_ev -25314.16874

PM7_Dipole_Debye 13.71908

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.32

PM7_LUMO_Energy_ev -4.675

PM7_COSMO_Area_square_ang 335.54

PM7_COSMO_Volue_cubic_ang 352.52

PM7_Electron_Affinity_ev 4.675

PM7_Ionization_Energy_ev 11.32

PM7_Energy_Gap_ev 6.645

PM7_Global_Hardness_ev 3.3225

PM7_Global_Softness_ev 0.3009781790820166

PM7_Chemical_Potential_ev -7.9975

PM7_Electronigativity_ev 7.9975

PM7_Back_Donation_Energy_ev -0.830625

PM7_Electrophilicity_ev 9.6252831075997

OPENEYE_Name ~{N}-methyl-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)NC

Canonical_SMILES CNC(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1

InChI 1/C15H18N4O3/c1-16-13(20)3-2-6-22-11-4-5-12-10(7-11)8-19-9-14(21)18-15(19)17-12/h4-5,7H,2-3,6,8-9H2,1H3,(H,16,20)(H,17,18,21)/p+1/fC15H19N4O3/h16-18H/q+1

InChI_3D 1S/C15H19N4O3/c1-16-13(20)3-2-6-22-11-4-5-12-10(7-11)8-19-9-14(21)18-15(19)17-12/h4-5,7,17H,2-3,6,8-9H2,1H3,(H,16,20)(H,18,21)

AuxInfo 1/1/N:12,14,13,2,1,15,3,10,11,4,6,5,9,7,8,19,16,17,18,21,20,22/F:m/rA:41nCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s9;s13;s14;s5d8;s7s8;s8s10s11;s9s12;d7;d9;s6s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s19;s16;/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;-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;6.0234,.5007,0;-4.3229,-1.5068,0;-.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;-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;-5.1947,.4907,0;2.6029,-.9989,0;

Duplicates CHEMBL106923_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106923_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106923_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106923_p7.sdf

Formula	C₁₅H₁₉N₄O₃
MW	303.34
InChIKey	QYIYMHQAIMQJHA-IVOWICAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.8319
PSA	94.52
MR	92.7411
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.83569
PM7_Total_Energy_ev	-3723.0841
PM7_Electronic_Energy_ev	-25314.16874
PM7_Dipole_Debye	13.71908
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.32
PM7_LUMO_Energy_ev	-4.675
PM7_COSMO_Area_square_ang	335.54
PM7_COSMO_Volue_cubic_ang	352.52
PM7_Electron_Affinity_ev	4.675
PM7_Ionization_Energy_ev	11.32
PM7_Energy_Gap_ev	6.645
PM7_Global_Hardness_ev	3.3225
PM7_Global_Softness_ev	0.3009781790820166
PM7_Chemical_Potential_ev	-7.9975
PM7_Electronigativity_ev	7.9975
PM7_Back_Donation_Energy_ev	-0.830625
PM7_Electrophilicity_ev	9.6252831075997
OPENEYE_Name	~{N}-methyl-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)NC
Canonical_SMILES	CNC(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1
InChI	1/C15H18N4O3/c1-16-13(20)3-2-6-22-11-4-5-12-10(7-11)8-19-9-14(21)18-15(19)17-12/h4-5,7H,2-3,6,8-9H2,1H3,(H,16,20)(H,17,18,21)/p+1/fC15H19N4O3/h16-18H/q+1
InChI_3D	1S/C15H19N4O3/c1-16-13(20)3-2-6-22-11-4-5-12-10(7-11)8-19-9-14(21)18-15(19)17-12/h4-5,7,17H,2-3,6,8-9H2,1H3,(H,16,20)(H,18,21)
AuxInfo	1/1/N:12,14,13,2,1,15,3,10,11,4,6,5,9,7,8,19,16,17,18,21,20,22/F:m/rA:41nCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s9;s13;s14;s5d8;s7s8;s8s10s11;s9s12;d7;d9;s6s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s19;s16;/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;-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;6.0234,.5007,0;-4.3229,-1.5068,0;-.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;-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;-5.1947,.4907,0;2.6029,-.9989,0;
Duplicates	CHEMBL106923_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106923_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106923_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106923_p7.sdf