CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108558_p7 (9170)

Formula C₂₄H₃₅N₄O₃

MW 427.57

InChIKey KGQKTTUVOJAYFB-SMRHJYSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

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 3.69

logP 3.5107

PSA 85.73

MR 133.984

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.5122

PM7_Total_Energy_ev -5045.56655

PM7_Electronic_Energy_ev -43841.68487

PM7_Dipole_Debye 20.15941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev -4.483

PM7_COSMO_Area_square_ang 465.13

PM7_COSMO_Volue_cubic_ang 533.61

PM7_Electron_Affinity_ev 4.483

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 6.182

PM7_Global_Hardness_ev 3.091

PM7_Global_Softness_ev 0.3235198964736331

PM7_Chemical_Potential_ev -7.574

PM7_Electronigativity_ev 7.574

PM7_Back_Donation_Energy_ev -0.77275

PM7_Electrophilicity_ev 9.279436428340343

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)C(C)C)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES CC([C@@H]1C(=O)NC2=[NH]c3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3)C

InChI 1/C24H34N4O3/c1-16(2)22-23(30)26-24-25-20-12-11-19(14-17(20)15-28(22)24)31-13-7-10-21(29)27(3)18-8-5-4-6-9-18/h11-12,14,16,18,22H,4-10,13,15H2,1-3H3,(H,25,26,30)/p+1/fC24H35N4O3/h25-26H/q+1

InChI_3D 1S/C24H35N4O3/c1-16(2)22-23(30)26-24-25-20-12-11-19(14-17(20)15-28(22)24)31-13-7-10-21(29)27(3)18-8-5-4-6-9-18/h11-12,14,16,18,22,25H,4-10,13,15H2,1-3H3,(H,26,30)/t22-/m1/s1

AuxInfo 1/1/N:18,19,20,11,12,13,22,14,15,21,2,1,23,3,10,24,4,17,6,5,9,16,7,8,25,26,28,27,30,29,31/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;;;s9;s21;s22;s16s18s19;s5d8;s7s8;s8s10s16;s9s17s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;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;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;4.6338,3.3219,0;3.3137,3.8292,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;3.7201,2.9155,0;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;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.8644,1.5664,0;-4.7053,1.6572,0;4.837,2.865,0;5.0906,3.5251,0;4.4306,3.7787,0;2.8568,3.6259,0;3.7705,4.0324,0;3.1105,4.286,0;-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;3.2632,2.7123,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL108558_p7;CHEMBL110567_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108558_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108558_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108558_p7.sdf

Formula	C₂₄H₃₅N₄O₃
MW	427.57
InChIKey	KGQKTTUVOJAYFB-SMRHJYSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
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	3.69
logP	3.5107
PSA	85.73
MR	133.984
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.5122
PM7_Total_Energy_ev	-5045.56655
PM7_Electronic_Energy_ev	-43841.68487
PM7_Dipole_Debye	20.15941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	-4.483
PM7_COSMO_Area_square_ang	465.13
PM7_COSMO_Volue_cubic_ang	533.61
PM7_Electron_Affinity_ev	4.483
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	6.182
PM7_Global_Hardness_ev	3.091
PM7_Global_Softness_ev	0.3235198964736331
PM7_Chemical_Potential_ev	-7.574
PM7_Electronigativity_ev	7.574
PM7_Back_Donation_Energy_ev	-0.77275
PM7_Electrophilicity_ev	9.279436428340343
OPENEYE_Name	~{N}-cyclohexyl-4-[[(3~{R})-3-isopropyl-2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl]oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)C(C)C)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	CC([C@@H]1C(=O)NC2=[NH]c3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3)C
InChI	1/C24H34N4O3/c1-16(2)22-23(30)26-24-25-20-12-11-19(14-17(20)15-28(22)24)31-13-7-10-21(29)27(3)18-8-5-4-6-9-18/h11-12,14,16,18,22H,4-10,13,15H2,1-3H3,(H,25,26,30)/p+1/fC24H35N4O3/h25-26H/q+1
InChI_3D	1S/C24H35N4O3/c1-16(2)22-23(30)26-24-25-20-12-11-19(14-17(20)15-28(22)24)31-13-7-10-21(29)27(3)18-8-5-4-6-9-18/h11-12,14,16,18,22,25H,4-10,13,15H2,1-3H3,(H,26,30)/t22-/m1/s1
AuxInfo	1/1/N:18,19,20,11,12,13,22,14,15,21,2,1,23,3,10,24,4,17,6,5,9,16,7,8,25,26,28,27,30,29,31/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;;;s9;s21;s22;s16s18s19;s5d8;s7s8;s8s10s16;s9s17s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;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;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;4.6338,3.3219,0;3.3137,3.8292,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;3.7201,2.9155,0;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;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.8644,1.5664,0;-4.7053,1.6572,0;4.837,2.865,0;5.0906,3.5251,0;4.4306,3.7787,0;2.8568,3.6259,0;3.7705,4.0324,0;3.1105,4.286,0;-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;3.2632,2.7123,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL108558_p7;CHEMBL110567_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108558_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108558_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108558_p7.sdf