CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107651_p7 (8174)

Formula C₂₄H₃₃N₄O₅

MW 457.55

InChIKey PKKDKKYUOIDCDZ-KRHNAHKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.4194

PSA 112.03

MR 135.269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.72431

PM7_Total_Energy_ev -5608.96251

PM7_Electronic_Energy_ev -51407.19541

PM7_Dipole_Debye 20.04194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.147

PM7_LUMO_Energy_ev -4.576

PM7_COSMO_Area_square_ang 462.33

PM7_COSMO_Volue_cubic_ang 552.51

PM7_Electron_Affinity_ev 4.576

PM7_Ionization_Energy_ev 11.147

PM7_Energy_Gap_ev 6.571

PM7_Global_Hardness_ev 3.2855

PM7_Global_Softness_ev 0.3043676761527926

PM7_Chemical_Potential_ev -7.8615

PM7_Electronigativity_ev 7.8615

PM7_Back_Donation_Energy_ev -0.821375

PM7_Electrophilicity_ev 9.40544548014001

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCC(=O)OC

Canonical_SMILES COC(=O)CCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1

InChI 1/C24H32N4O5/c1-32-23(31)11-12-28(18-6-3-2-4-7-18)22(30)8-5-13-33-19-9-10-20-17(14-19)15-27-16-21(29)26-24(27)25-20/h9-10,14,18H,2-8,11-13,15-16H2,1H3,(H,25,26,29)/p+1/fC24H33N4O5/h25-26H/q+1

InChI_3D 1S/C24H33N4O5/c1-32-23(31)11-12-28(18-6-3-2-4-7-18)22(30)8-5-13-33-19-9-10-20-17(14-19)15-27-16-21(29)26-24(27)25-20/h9-10,14,18,25H,2-8,11-13,15-16H2,1H3,(H,26,29)

AuxInfo 1/1/N:19,13,14,15,22,16,17,20,2,1,21,23,24,3,11,12,4,18,6,5,7,9,10,8,25,26,27,28,29,30,31,33,32/E:(3,4)(6,7)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;;s9;s10;s20;s21;s22;s5d8;s7s8;s8s11s12;s9s18s23;d7;d9;d10;s6s24;s10s19;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s25;/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;-5.2019,2.9907,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.3847,-2.7812,0;-6.4002,-2.6056,0;-8.0334,-2.0201,0;-6.061,-1.6594,0;-7.6942,-1.0739,0;-6.7062,-.8887,0;-6.0723,4.4881,0;-3.4612,-.0043,0;-5.199,1.9907,0;-2.5966,.4982,0;-5.1961,.9907,0;-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;-4.3373,3.4932,0;-.8675,1.5032,0;-6.0694,3.4882,0;.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;-7.8162,-3.0337,0;-7.2118,-3.2504,0;-6.3987,-3.1056,0;-5.9074,-2.6905,0;-8.4679,-1.7727,0;-8.3522,-2.4053,0;-5.6272,-1.9081,0;-5.7399,-1.276,0;-7.6986,-.5739,0;-8.1872,-.9904,0;-6.8805,-.42,0;-6.5723,4.4867,0;-5.5723,4.4896,0;-6.0737,4.9881,0;-3.2099,-.4366,0;-3.7124,.428,0;-4.699,1.9921,0;-5.699,1.9892,0;-2.3454,.0659,0;-2.8479,.9305,0;-4.6961,.9921,0;-5.6961,.9892,0;-1.4808,.5684,0;-1.9833,1.433,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL107651_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107651_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107651_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107651_p7.sdf

Formula	C₂₄H₃₃N₄O₅
MW	457.55
InChIKey	PKKDKKYUOIDCDZ-KRHNAHKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.4194
PSA	112.03
MR	135.269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.72431
PM7_Total_Energy_ev	-5608.96251
PM7_Electronic_Energy_ev	-51407.19541
PM7_Dipole_Debye	20.04194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.147
PM7_LUMO_Energy_ev	-4.576
PM7_COSMO_Area_square_ang	462.33
PM7_COSMO_Volue_cubic_ang	552.51
PM7_Electron_Affinity_ev	4.576
PM7_Ionization_Energy_ev	11.147
PM7_Energy_Gap_ev	6.571
PM7_Global_Hardness_ev	3.2855
PM7_Global_Softness_ev	0.3043676761527926
PM7_Chemical_Potential_ev	-7.8615
PM7_Electronigativity_ev	7.8615
PM7_Back_Donation_Energy_ev	-0.821375
PM7_Electrophilicity_ev	9.40544548014001
OPENEYE_Name	methyl 3-[cyclohexyl-[4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanoyl]amino]propanoate
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCC(=O)OC
Canonical_SMILES	COC(=O)CCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1
InChI	1/C24H32N4O5/c1-32-23(31)11-12-28(18-6-3-2-4-7-18)22(30)8-5-13-33-19-9-10-20-17(14-19)15-27-16-21(29)26-24(27)25-20/h9-10,14,18H,2-8,11-13,15-16H2,1H3,(H,25,26,29)/p+1/fC24H33N4O5/h25-26H/q+1
InChI_3D	1S/C24H33N4O5/c1-32-23(31)11-12-28(18-6-3-2-4-7-18)22(30)8-5-13-33-19-9-10-20-17(14-19)15-27-16-21(29)26-24(27)25-20/h9-10,14,18,25H,2-8,11-13,15-16H2,1H3,(H,26,29)
AuxInfo	1/1/N:19,13,14,15,22,16,17,20,2,1,21,23,24,3,11,12,4,18,6,5,7,9,10,8,25,26,27,28,29,30,31,33,32/E:(3,4)(6,7)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;;s9;s10;s20;s21;s22;s5d8;s7s8;s8s11s12;s9s18s23;d7;d9;d10;s6s24;s10s19;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s25;/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;-5.2019,2.9907,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.3847,-2.7812,0;-6.4002,-2.6056,0;-8.0334,-2.0201,0;-6.061,-1.6594,0;-7.6942,-1.0739,0;-6.7062,-.8887,0;-6.0723,4.4881,0;-3.4612,-.0043,0;-5.199,1.9907,0;-2.5966,.4982,0;-5.1961,.9907,0;-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;-4.3373,3.4932,0;-.8675,1.5032,0;-6.0694,3.4882,0;.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;-7.8162,-3.0337,0;-7.2118,-3.2504,0;-6.3987,-3.1056,0;-5.9074,-2.6905,0;-8.4679,-1.7727,0;-8.3522,-2.4053,0;-5.6272,-1.9081,0;-5.7399,-1.276,0;-7.6986,-.5739,0;-8.1872,-.9904,0;-6.8805,-.42,0;-6.5723,4.4867,0;-5.5723,4.4896,0;-6.0737,4.9881,0;-3.2099,-.4366,0;-3.7124,.428,0;-4.699,1.9921,0;-5.699,1.9892,0;-2.3454,.0659,0;-2.8479,.9305,0;-4.6961,.9921,0;-5.6961,.9892,0;-1.4808,.5684,0;-1.9833,1.433,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL107651_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107651_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107651_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107651_p7.sdf