CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199653_p0_t0 (2542640)

Formula C₂₉H₂₉N₅O₃

MW 495.58

InChIKey KRWARMXJIVFVEI-OKPOJWAQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.4176

PSA 114.64

MR 148.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.77836

PM7_Total_Energy_ev -5769.56185

PM7_Electronic_Energy_ev -55935.00795

PM7_Dipole_Debye 8.61918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 488.46

PM7_COSMO_Volue_cubic_ang 610.2

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.450881524008351

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[5-hydroxy-7-oxo-6-(3-phenylpropyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]methyl]benzamide

SMILES c1ccc(cc1)CCCC2=C(N3C(=NCC3)N(C2=O)Cc4ccc(cc4)C(=O)Nc5ccccc5N)O

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c(CCCc2ccccc2)c(n2c1=NCC2)O)Nc1ccccc1N

InChI 1/C29H29N5O3/c30-24-11-4-5-12-25(24)32-26(35)22-15-13-21(14-16-22)19-34-28(37)23(27(36)33-18-17-31-29(33)34)10-6-9-20-7-2-1-3-8-20/h1-5,7-8,11-16,36H,6,9-10,17-19,30H2,(H,32,35)/f/h32H

InChI_3D 1S/C29H29N5O3/c30-24-11-4-5-12-25(24)32-26(35)22-15-13-21(14-16-22)19-34-28(37)23(27(36)33-18-17-31-29(33)34)10-6-9-20-7-2-1-3-8-20/h1-5,7-8,11-16,36H,6,9-10,17-19,30H2,(H,32,35)

AuxInfo 1/1/N:1,2,3,4,5,29,8,9,26,28,12,13,10,11,6,7,24,25,27,15,16,14,19,17,18,23,20,21,22,33,30,34,31,32,36,37,35/E:(2,3)(7,8)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;d13s17;;d19;s19;;s14;;s24;s15;s16;s19;s26s28;d22s24;s20s22s25;s21s22s27;s17;s18s23;d21;d23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s33;s34;s37;/rC:-5.2139,2.99,0;-4.3508,3.4951,0;-5.2139,1.99,0;1.7292,-10.025,0;.862,-9.527,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-3.4788,2.995,0;-4.3419,1.4899,0;-.0009,-4.0109,0;1.7341,-4.0119,0;2.597,-9.528,0;.8626,-8.5218,0;.8657,-5.5141,0;-3.4699,1.9899,0;.8669,-3.5037,0;2.5976,-8.5228,0;1.7304,-8.0146,0;;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8652,-6.5141,0;3.2858,-.5036,0;2.6938,.311,0;-2.6024,1.4924,0;.8674,-2.5037,0;-.8675,.4975,0;-1.735,.995,0;2.6938,-1.3184,0;1.736,0,0;.868,-1.5037,0;3.4653,-8.0258,0;1.7309,-7.0146,0;-.8653,-1.507,0;-.0011,-7.0136,0;.868,1.5079,0;-5.6476,3.2388,0;-4.3529,3.9951,0;-5.6465,1.7394,0;1.7289,-10.525,0;.4292,-9.7774,0;-.4343,-5.2665,0;2.166,-5.268,0;-3.0472,3.2475,0;-4.3419,.9899,0;-.4345,-3.7619,0;2.168,-3.7634,0;3.0295,-9.7788,0;.429,-8.2728,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;-2.3537,1.9262,0;-2.8512,1.0587,0;1.3674,-2.504,0;.3674,-2.5034,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;3.4671,-7.5258,0;3.8975,-8.2773,0;2.1641,-6.7648,0;.435,1.7579,0;

Duplicates CHEMBL5199653_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.sdf

Formula	C₂₉H₂₉N₅O₃
MW	495.58
InChIKey	KRWARMXJIVFVEI-OKPOJWAQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.4176
PSA	114.64
MR	148.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.77836
PM7_Total_Energy_ev	-5769.56185
PM7_Electronic_Energy_ev	-55935.00795
PM7_Dipole_Debye	8.61918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	488.46
PM7_COSMO_Volue_cubic_ang	610.2
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.450881524008351
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[5-hydroxy-7-oxo-6-(3-phenylpropyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]methyl]benzamide
SMILES	c1ccc(cc1)CCCC2=C(N3C(=NCC3)N(C2=O)Cc4ccc(cc4)C(=O)Nc5ccccc5N)O
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c(CCCc2ccccc2)c(n2c1=NCC2)O)Nc1ccccc1N
InChI	1/C29H29N5O3/c30-24-11-4-5-12-25(24)32-26(35)22-15-13-21(14-16-22)19-34-28(37)23(27(36)33-18-17-31-29(33)34)10-6-9-20-7-2-1-3-8-20/h1-5,7-8,11-16,36H,6,9-10,17-19,30H2,(H,32,35)/f/h32H
InChI_3D	1S/C29H29N5O3/c30-24-11-4-5-12-25(24)32-26(35)22-15-13-21(14-16-22)19-34-28(37)23(27(36)33-18-17-31-29(33)34)10-6-9-20-7-2-1-3-8-20/h1-5,7-8,11-16,36H,6,9-10,17-19,30H2,(H,32,35)
AuxInfo	1/1/N:1,2,3,4,5,29,8,9,26,28,12,13,10,11,6,7,24,25,27,15,16,14,19,17,18,23,20,21,22,33,30,34,31,32,36,37,35/E:(2,3)(7,8)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;d13s17;;d19;s19;;s14;;s24;s15;s16;s19;s26s28;d22s24;s20s22s25;s21s22s27;s17;s18s23;d21;d23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s33;s34;s37;/rC:-5.2139,2.99,0;-4.3508,3.4951,0;-5.2139,1.99,0;1.7292,-10.025,0;.862,-9.527,0;-.0015,-5.0161,0;1.7335,-5.0171,0;-3.4788,2.995,0;-4.3419,1.4899,0;-.0009,-4.0109,0;1.7341,-4.0119,0;2.597,-9.528,0;.8626,-8.5218,0;.8657,-5.5141,0;-3.4699,1.9899,0;.8669,-3.5037,0;2.5976,-8.5228,0;1.7304,-8.0146,0;;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8652,-6.5141,0;3.2858,-.5036,0;2.6938,.311,0;-2.6024,1.4924,0;.8674,-2.5037,0;-.8675,.4975,0;-1.735,.995,0;2.6938,-1.3184,0;1.736,0,0;.868,-1.5037,0;3.4653,-8.0258,0;1.7309,-7.0146,0;-.8653,-1.507,0;-.0011,-7.0136,0;.868,1.5079,0;-5.6476,3.2388,0;-4.3529,3.9951,0;-5.6465,1.7394,0;1.7289,-10.525,0;.4292,-9.7774,0;-.4343,-5.2665,0;2.166,-5.268,0;-3.0472,3.2475,0;-4.3419,.9899,0;-.4345,-3.7619,0;2.168,-3.7634,0;3.0295,-9.7788,0;.429,-8.2728,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;-2.3537,1.9262,0;-2.8512,1.0587,0;1.3674,-2.504,0;.3674,-2.5034,0;-1.1162,.0637,0;-.6187,.9312,0;-1.4862,1.4287,0;-1.9837,.5612,0;3.4671,-7.5258,0;3.8975,-8.2773,0;2.1641,-6.7648,0;.435,1.7579,0;
Duplicates	CHEMBL5199653_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199653_p0_t0.sdf