CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108365_p7 (8937)

Formula C₂₂H₃₁N₄O₃

MW 399.51

InChIKey DVINBBIGPWUECJ-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 7

Unbranched_Chain 4

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 2.49

logP 2.8762

PSA 85.73

MR 124.37

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.20879

PM7_Total_Energy_ev -4745.92896

PM7_Electronic_Energy_ev -38819.28346

PM7_Dipole_Debye 21.63391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.629

PM7_LUMO_Energy_ev -4.528

PM7_COSMO_Area_square_ang 434.4

PM7_COSMO_Volue_cubic_ang 483.5

PM7_Electron_Affinity_ev 4.528

PM7_Ionization_Energy_ev 10.629

PM7_Energy_Gap_ev 6.101

PM7_Global_Hardness_ev 3.0505

PM7_Global_Softness_ev 0.327815112276676

PM7_Chemical_Potential_ev -7.5785

PM7_Electronigativity_ev 7.5785

PM7_Back_Donation_Energy_ev -0.762625

PM7_Electrophilicity_ev 9.413811219472217

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-1,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-11-ium-8-yl)oxy]butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CCN3C2)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1CCN2C(=[NH]c3c(C2)cc(cc3)OCCCC(=O)N(C2CCCCC2)C)N1

InChI 1/C22H30N4O3/c1-25(17-6-3-2-4-7-17)21(28)8-5-13-29-18-9-10-19-16(14-18)15-26-12-11-20(27)24-22(26)23-19/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O3/h23-24H/q+1

InChI_3D 1S/C22H31N4O3/c1-25(17-6-3-2-4-7-17)21(28)8-5-13-29-18-9-10-19-16(14-18)15-26-12-11-20(27)24-22(26)23-19/h9-10,14,17,23H,2-8,11-13,15H2,1H3,(H,24,27)

AuxInfo 1/1/N:19,12,13,14,21,15,16,20,2,1,11,17,22,3,10,4,18,6,5,7,9,8,23,24,26,25,27,28,29/E:(3,4)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s11;s15s16;;s9;s20;s21;s5d8;s7s8;s8s10s17;s9s18s19;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;5.2158,.0003,0;3.4738,-.0003,0;-.879,5.5031,0;2.6012,1.5123,0;5.2154,1.0084,0;3.4817,5.4937,0;2.8374,6.2585,0;3.147,4.5513,0;1.8484,6.0791,0;2.1579,4.372,0;4.3415,1.5149,0;1.5036,5.135,0;-.0174,7.0056,0;-.8761,4.5031,0;-.8733,3.5031,0;-.8704,2.5031,0;2.6038,-.4989,0;4.3422,-.5013,0;3.4735,1.0078,0;-.0145,6.0056,0;6.0813,-.5006,0;-1.7465,6.0006,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;2.2783,1.8941,0;2.922,1.8958,0;5.3869,1.4781,0;5.7078,.9214,0;3.9162,5.2462,0;3.8016,5.878,0;3.2697,6.5098,0;2.6646,6.7277,0;3.1499,4.0513,0;3.64,4.4679,0;1.8469,6.5791,0;1.3559,6.1655,0;1.7272,4.1182,0;2.3322,3.9033,0;4.019,1.897,0;4.6627,1.8981,0;1.1848,4.7498,0;.4826,7.007,0;-.5174,7.0041,0;-.0188,7.5056,0;-1.3761,4.5016,0;-.3761,4.5045,0;-1.3733,3.5016,0;-.3733,3.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;4.3417,-1.0013,0;2.6033,-.9989,0;

Duplicates CHEMBL108365_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108365_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108365_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108365_p7.sdf

Formula	C₂₂H₃₁N₄O₃
MW	399.51
InChIKey	DVINBBIGPWUECJ-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	7
Unbranched_Chain	4
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	2.49
logP	2.8762
PSA	85.73
MR	124.37
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.20879
PM7_Total_Energy_ev	-4745.92896
PM7_Electronic_Energy_ev	-38819.28346
PM7_Dipole_Debye	21.63391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.629
PM7_LUMO_Energy_ev	-4.528
PM7_COSMO_Area_square_ang	434.4
PM7_COSMO_Volue_cubic_ang	483.5
PM7_Electron_Affinity_ev	4.528
PM7_Ionization_Energy_ev	10.629
PM7_Energy_Gap_ev	6.101
PM7_Global_Hardness_ev	3.0505
PM7_Global_Softness_ev	0.327815112276676
PM7_Chemical_Potential_ev	-7.5785
PM7_Electronigativity_ev	7.5785
PM7_Back_Donation_Energy_ev	-0.762625
PM7_Electrophilicity_ev	9.413811219472217
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-1,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-11-ium-8-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CCN3C2)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1CCN2C(=[NH]c3c(C2)cc(cc3)OCCCC(=O)N(C2CCCCC2)C)N1
InChI	1/C22H30N4O3/c1-25(17-6-3-2-4-7-17)21(28)8-5-13-29-18-9-10-19-16(14-18)15-26-12-11-20(27)24-22(26)23-19/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O3/h23-24H/q+1
InChI_3D	1S/C22H31N4O3/c1-25(17-6-3-2-4-7-17)21(28)8-5-13-29-18-9-10-19-16(14-18)15-26-12-11-20(27)24-22(26)23-19/h9-10,14,17,23H,2-8,11-13,15H2,1H3,(H,24,27)
AuxInfo	1/1/N:19,12,13,14,21,15,16,20,2,1,11,17,22,3,10,4,18,6,5,7,9,8,23,24,26,25,27,28,29/E:(3,4)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s11;s15s16;;s9;s20;s21;s5d8;s7s8;s8s10s17;s9s18s19;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s23;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;5.2158,.0003,0;3.4738,-.0003,0;-.879,5.5031,0;2.6012,1.5123,0;5.2154,1.0084,0;3.4817,5.4937,0;2.8374,6.2585,0;3.147,4.5513,0;1.8484,6.0791,0;2.1579,4.372,0;4.3415,1.5149,0;1.5036,5.135,0;-.0174,7.0056,0;-.8761,4.5031,0;-.8733,3.5031,0;-.8704,2.5031,0;2.6038,-.4989,0;4.3422,-.5013,0;3.4735,1.0078,0;-.0145,6.0056,0;6.0813,-.5006,0;-1.7465,6.0006,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;2.2783,1.8941,0;2.922,1.8958,0;5.3869,1.4781,0;5.7078,.9214,0;3.9162,5.2462,0;3.8016,5.878,0;3.2697,6.5098,0;2.6646,6.7277,0;3.1499,4.0513,0;3.64,4.4679,0;1.8469,6.5791,0;1.3559,6.1655,0;1.7272,4.1182,0;2.3322,3.9033,0;4.019,1.897,0;4.6627,1.8981,0;1.1848,4.7498,0;.4826,7.007,0;-.5174,7.0041,0;-.0188,7.5056,0;-1.3761,4.5016,0;-.3761,4.5045,0;-1.3733,3.5016,0;-.3733,3.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;4.3417,-1.0013,0;2.6033,-.9989,0;
Duplicates	CHEMBL108365_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108365_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108365_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108365_p7.sdf