CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109096_p7 (9749)

Formula C₂₂H₃₁N₄O₃

MW 399.51

InChIKey LUVOXRYJFUJCAC-SPHWXMIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.8762

PSA 85.73

MR 124.37

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.96388

PM7_Total_Energy_ev -4745.52308

PM7_Electronic_Energy_ev -38253.52726

PM7_Dipole_Debye 24.71441

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.482

PM7_LUMO_Energy_ev -4.641

PM7_COSMO_Area_square_ang 440.59

PM7_COSMO_Volue_cubic_ang 487.64

PM7_Electron_Affinity_ev 4.641

PM7_Ionization_Energy_ev 10.482

PM7_Energy_Gap_ev 5.841

PM7_Global_Hardness_ev 2.9205

PM7_Global_Softness_ev 0.342407122068139

PM7_Chemical_Potential_ev -7.5615

PM7_Electronigativity_ev 7.5615

PM7_Back_Donation_Energy_ev -0.730125

PM7_Electrophilicity_ev 9.78878312788906

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCCC(=O)N(C1CCCCC1)C

InChI 1/C22H30N4O3/c1-25(17-7-3-2-4-8-17)21(28)9-5-6-12-29-18-10-11-19-16(13-18)14-26-15-20(27)24-22(26)23-19/h10-11,13,17H,2-9,12,14-15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O3/h23-24H/q+1

InChI_3D 1S/C22H31N4O3/c1-25(17-7-3-2-4-8-17)21(28)9-5-6-12-29-18-10-11-19-16(13-18)14-26-15-20(27)24-22(26)23-19/h10-11,13,17,23H,2-9,12,14-15H2,1H3,(H,24,27)

AuxInfo 1/1/N:18,12,13,14,20,21,15,16,19,2,1,22,3,10,11,4,17,6,5,7,9,8,23,24,26,25,27,28,29/E:(3,4)(7,8)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s21;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/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;-5.1903,-1.0093,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.98,-4.7685,0;-3.9655,-4.5986,0;-2.3357,-4.0037,0;-4.3102,-3.6543,0;-2.6804,-3.0594,0;-3.6694,-2.8799,0;-6.052,-2.5118,0;-4.3258,-.5068,0;-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;-5.1875,-2.0093,0;6.0234,.5007,0;-6.0578,-.5118,0;-.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;-2.547,-5.0185,0;-3.1502,-5.2386,0;-3.9641,-5.0986,0;-4.4578,-4.6863,0;-1.9027,-3.7537,0;-2.0147,-4.387,0;-4.7425,-3.9056,0;-4.6335,-3.2729,0;-2.6789,-2.5594,0;-2.1879,-2.9731,0;-3.4979,-2.4103,0;-5.8008,-2.9441,0;-6.3033,-2.0795,0;-6.4843,-2.7631,0;-4.577,-.0745,0;-4.0745,-.9391,0;-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;2.6029,-.9989,0;

Duplicates CHEMBL109096_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109096_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109096_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109096_p7.sdf

Formula	C₂₂H₃₁N₄O₃
MW	399.51
InChIKey	LUVOXRYJFUJCAC-SPHWXMIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.8762
PSA	85.73
MR	124.37
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.96388
PM7_Total_Energy_ev	-4745.52308
PM7_Electronic_Energy_ev	-38253.52726
PM7_Dipole_Debye	24.71441
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.482
PM7_LUMO_Energy_ev	-4.641
PM7_COSMO_Area_square_ang	440.59
PM7_COSMO_Volue_cubic_ang	487.64
PM7_Electron_Affinity_ev	4.641
PM7_Ionization_Energy_ev	10.482
PM7_Energy_Gap_ev	5.841
PM7_Global_Hardness_ev	2.9205
PM7_Global_Softness_ev	0.342407122068139
PM7_Chemical_Potential_ev	-7.5615
PM7_Electronigativity_ev	7.5615
PM7_Back_Donation_Energy_ev	-0.730125
PM7_Electrophilicity_ev	9.78878312788906
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-5-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]pentanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCCC(=O)N(C1CCCCC1)C
InChI	1/C22H30N4O3/c1-25(17-7-3-2-4-8-17)21(28)9-5-6-12-29-18-10-11-19-16(13-18)14-26-15-20(27)24-22(26)23-19/h10-11,13,17H,2-9,12,14-15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O3/h23-24H/q+1
InChI_3D	1S/C22H31N4O3/c1-25(17-7-3-2-4-8-17)21(28)9-5-6-12-29-18-10-11-19-16(13-18)14-26-15-20(27)24-22(26)23-19/h10-11,13,17,23H,2-9,12,14-15H2,1H3,(H,24,27)
AuxInfo	1/1/N:18,12,13,14,20,21,15,16,19,2,1,22,3,10,11,4,17,6,5,7,9,8,23,24,26,25,27,28,29/E:(3,4)(7,8)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s21;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/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;-5.1903,-1.0093,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.98,-4.7685,0;-3.9655,-4.5986,0;-2.3357,-4.0037,0;-4.3102,-3.6543,0;-2.6804,-3.0594,0;-3.6694,-2.8799,0;-6.052,-2.5118,0;-4.3258,-.5068,0;-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;-5.1875,-2.0093,0;6.0234,.5007,0;-6.0578,-.5118,0;-.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;-2.547,-5.0185,0;-3.1502,-5.2386,0;-3.9641,-5.0986,0;-4.4578,-4.6863,0;-1.9027,-3.7537,0;-2.0147,-4.387,0;-4.7425,-3.9056,0;-4.6335,-3.2729,0;-2.6789,-2.5594,0;-2.1879,-2.9731,0;-3.4979,-2.4103,0;-5.8008,-2.9441,0;-6.3033,-2.0795,0;-6.4843,-2.7631,0;-4.577,-.0745,0;-4.0745,-.9391,0;-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;2.6029,-.9989,0;
Duplicates	CHEMBL109096_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109096_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109096_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109096_p7.sdf