CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185651_p7 (2527449)

Formula C₂₈H₂₈N₅O₂

MW 466.56

InChIKey WPJBPPULKVPQHK-TUJXJTIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 5.3365

PSA 71.79

MR 145.867

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.40624

PM7_Total_Energy_ev -5330.20362

PM7_Electronic_Energy_ev -50709.58435

PM7_Dipole_Debye 33.71745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 463.9

PM7_COSMO_Volue_cubic_ang 563.6

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 6.039

PM7_Global_Hardness_ev 3.0195

PM7_Global_Softness_ev 0.3311806590495115

PM7_Chemical_Potential_ev -7.0095

PM7_Electronigativity_ev 7.0095

PM7_Back_Donation_Energy_ev -0.754875

PM7_Electrophilicity_ev 8.135964605067064

OPENEYE_Name 7-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]quinazolin-4-yl]oxyindan-1-one

SMILES c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N4CC[NH+](CC4)C)Oc5cccc6c5C(=O)CC6

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2

InChI 1/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)/p+1/fC28H28N5O2/h29,32H/q+1

InChI_3D 1S/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:28,1,2,3,5,4,6,11,22,9,10,7,8,23,26,27,24,25,14,17,16,12,15,21,18,13,19,20,33,29,30,32,31,34,35/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;d4;;s5d13;d6s12;s7d8;s9d10;d11s13;s12;;s13;s14;s21s22;;;s24;s25;;s15d20;d19s20;s16s24s25;s26s27s28;s17s20;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s33;s32;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;6.7321,-.8738,0;7.5991,.629,0;5.8614,-.3715,0;6.7285,1.1313,0;4.3347,-1.4958,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;7.5966,-.371,0;5.8552,.6336,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;9.3272,-.3681,0;8.4603,-1.8707,0;10.1978,-.8704,0;9.3309,-2.373,0;11.9267,-1.5676,0;2.6012,1.5123,0;3.4748,.0023,0;8.4627,-.8707,0;10.2039,-1.8753,0;4.3394,1.5082,0;1.7399,-3.4657,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;6.733,-1.3738,0;8.0324,.8785,0;5.4292,-.6229,0;6.7298,1.6313,0;4.3337,-.9958,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;9.005,.0142,0;9.6481,.0153,0;8.289,-2.3405,0;7.968,-1.7832,0;10.3678,-.4001,0;10.6906,-.9551,0;9.6509,-2.7572,0;9.0089,-2.7555,0;11.8387,-1.0753,0;12.0146,-2.0598,0;12.4189,-1.4796,0;4.3392,2.0082,0;10.3742,-2.3454,0;

Duplicates CHEMBL5185651_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p7.sdf

Formula	C₂₈H₂₈N₅O₂
MW	466.56
InChIKey	WPJBPPULKVPQHK-TUJXJTIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	5.3365
PSA	71.79
MR	145.867
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.40624
PM7_Total_Energy_ev	-5330.20362
PM7_Electronic_Energy_ev	-50709.58435
PM7_Dipole_Debye	33.71745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	463.9
PM7_COSMO_Volue_cubic_ang	563.6
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	6.039
PM7_Global_Hardness_ev	3.0195
PM7_Global_Softness_ev	0.3311806590495115
PM7_Chemical_Potential_ev	-7.0095
PM7_Electronigativity_ev	7.0095
PM7_Back_Donation_Energy_ev	-0.754875
PM7_Electrophilicity_ev	8.135964605067064
OPENEYE_Name	7-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]quinazolin-4-yl]oxyindan-1-one
SMILES	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N4CC[NH+](CC4)C)Oc5cccc6c5C(=O)CC6
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2
InChI	1/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)/p+1/fC28H28N5O2/h29,32H/q+1
InChI_3D	1S/C28H27N5O2/c1-32-15-17-33(18-16-32)21-12-10-20(11-13-21)29-28-30-23-7-3-2-6-22(23)27(31-28)35-25-8-4-5-19-9-14-24(34)26(19)25/h2-8,10-13H,9,14-18H2,1H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:28,1,2,3,5,4,6,11,22,9,10,7,8,23,26,27,24,25,14,17,16,12,15,21,18,13,19,20,33,29,30,32,31,34,35/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;d4;;s5d13;d6s12;s7d8;s9d10;d11s13;s12;;s13;s14;s21s22;;;s24;s25;;s15d20;d19s20;s16s24s25;s26s27s28;s17s20;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s33;s32;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;6.7321,-.8738,0;7.5991,.629,0;5.8614,-.3715,0;6.7285,1.1313,0;4.3347,-1.4958,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;7.5966,-.371,0;5.8552,.6336,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;9.3272,-.3681,0;8.4603,-1.8707,0;10.1978,-.8704,0;9.3309,-2.373,0;11.9267,-1.5676,0;2.6012,1.5123,0;3.4748,.0023,0;8.4627,-.8707,0;10.2039,-1.8753,0;4.3394,1.5082,0;1.7399,-3.4657,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;6.733,-1.3738,0;8.0324,.8785,0;5.4292,-.6229,0;6.7298,1.6313,0;4.3337,-.9958,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;9.005,.0142,0;9.6481,.0153,0;8.289,-2.3405,0;7.968,-1.7832,0;10.3678,-.4001,0;10.6906,-.9551,0;9.6509,-2.7572,0;9.0089,-2.7555,0;11.8387,-1.0753,0;12.0146,-2.0598,0;12.4189,-1.4796,0;4.3392,2.0082,0;10.3742,-2.3454,0;
Duplicates	CHEMBL5185651_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185651_p7.sdf