CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186174_p7 (2528000)

Formula C₂₉H₄₄N₆O₂

MW 508.71

InChIKey UBPRBNRVPWGYDA-PKWFHITENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 3.7483

PSA 77.18

MR 158.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 313.61208

PM7_Total_Energy_ev -5848.54724

PM7_Electronic_Energy_ev -58418.78549

PM7_Dipole_Debye 25.30325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.951

PM7_LUMO_Energy_ev -5.29

PM7_COSMO_Area_square_ang 567.45

PM7_COSMO_Volue_cubic_ang 659.85

PM7_Electron_Affinity_ev 5.29

PM7_Ionization_Energy_ev 11.951

PM7_Energy_Gap_ev 6.661

PM7_Global_Hardness_ev 3.3305

PM7_Global_Softness_ev 0.3002552169343942

PM7_Chemical_Potential_ev -8.6205

PM7_Electronigativity_ev 8.6205

PM7_Back_Donation_Energy_ev -0.832625

PM7_Electrophilicity_ev 11.15643600810689

OPENEYE_Name 3-[[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-diethyl-ammonium

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCC[NH+](CC)CC)OC)OC

Canonical_SMILES COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)NCCC[NH+](CC)CC

InChI 1/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)/p+2/fC29H44N6O2/h30-31,34-35H/q+2

InChI_3D 1S/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)/p+2

AuxInfo 1/1/N:20,21,22,23,26,27,1,2,3,25,4,5,15,16,28,29,17,18,6,7,24,9,19,8,10,11,12,13,14,34,33,30,31,35,32,36,37/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s20;s21;s25;s25;s10d14;d13s14;s17s18s24;s13s19;s14s28;s26s27s29;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;s35;/rC:8.9378,-7.381,0;8.0747,-7.886,0;8.9379,-6.3809,0;7.2027,-7.3859,0;8.0659,-5.8808,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.1939,-6.3807,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1046,-3.2939,0;3.4748,-3.8888,0;5.4493,-4.2382,0;3.8194,-4.8331,0;4.1191,-3.124,0;6.8046,-2.2231,0;9.5365,-1.4902,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.8832,0;6.0717,.5087,0;7.3044,-1.3569,0;8.6703,-.9905,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8084,-5.0126,0;2.6037,-2.2489,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-7.6297,0;8.0768,-8.386,0;9.3705,-6.1303,0;6.7712,-7.6384,0;8.066,-5.3808,0;.8677,-.9977,0;.8679,2.0135,0;5.1032,-2.7939,0;5.5969,-3.2062,0;3.0418,-4.1388,0;3.1538,-3.5054,0;5.8816,-3.987,0;5.7725,-4.6197,0;3.8179,-5.3331,0;3.3269,-4.9194,0;4.2893,-2.6539,0;6.3715,-1.9732,0;7.2377,-2.473,0;6.5548,-2.6562,0;9.2866,-1.9233,0;9.7863,-1.0571,0;9.9696,-1.7401,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0777,-6.3169,0;6.5752,-5.4495,0;5.8219,.0756,0;6.3216,.9418,0;7.7375,-1.6068,0;6.8713,-1.1071,0;8.9201,-.5574,0;8.4204,-1.4236,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;2.1706,-2.4989,0;4.3392,2.0082,0;4.6369,-5.4822,0;8.054,-.0577,0;

Duplicates CHEMBL5186174_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p7.sdf

Formula	C₂₉H₄₄N₆O₂
MW	508.71
InChIKey	UBPRBNRVPWGYDA-PKWFHITENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	3.7483
PSA	77.18
MR	158.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	313.61208
PM7_Total_Energy_ev	-5848.54724
PM7_Electronic_Energy_ev	-58418.78549
PM7_Dipole_Debye	25.30325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.951
PM7_LUMO_Energy_ev	-5.29
PM7_COSMO_Area_square_ang	567.45
PM7_COSMO_Volue_cubic_ang	659.85
PM7_Electron_Affinity_ev	5.29
PM7_Ionization_Energy_ev	11.951
PM7_Energy_Gap_ev	6.661
PM7_Global_Hardness_ev	3.3305
PM7_Global_Softness_ev	0.3002552169343942
PM7_Chemical_Potential_ev	-8.6205
PM7_Electronigativity_ev	8.6205
PM7_Back_Donation_Energy_ev	-0.832625
PM7_Electrophilicity_ev	11.15643600810689
OPENEYE_Name	3-[[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-diethyl-ammonium
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCC[NH+](CC)CC)OC)OC
Canonical_SMILES	COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)NCCC[NH+](CC)CC
InChI	1/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)/p+2/fC29H44N6O2/h30-31,34-35H/q+2
InChI_3D	1S/C29H42N6O2/c1-5-34(6-2)16-10-15-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-13-17-35(18-14-23)21-22-11-8-7-9-12-22/h7-9,11-12,19-20,23H,5-6,10,13-18,21H2,1-4H3,(H2,30,31,32,33)/p+2
AuxInfo	1/1/N:20,21,22,23,26,27,1,2,3,25,4,5,15,16,28,29,17,18,6,7,24,9,19,8,10,11,12,13,14,34,33,30,31,35,32,36,37/E:(1,2)(5,6)(8,9)(11,12)(13,14)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s20;s21;s25;s25;s10d14;d13s14;s17s18s24;s13s19;s14s28;s26s27s29;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;s35;/rC:8.9378,-7.381,0;8.0747,-7.886,0;8.9379,-6.3809,0;7.2027,-7.3859,0;8.0659,-5.8808,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.1939,-6.3807,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1046,-3.2939,0;3.4748,-3.8888,0;5.4493,-4.2382,0;3.8194,-4.8331,0;4.1191,-3.124,0;6.8046,-2.2231,0;9.5365,-1.4902,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.8832,0;6.0717,.5087,0;7.3044,-1.3569,0;8.6703,-.9905,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8084,-5.0126,0;2.6037,-2.2489,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-7.6297,0;8.0768,-8.386,0;9.3705,-6.1303,0;6.7712,-7.6384,0;8.066,-5.3808,0;.8677,-.9977,0;.8679,2.0135,0;5.1032,-2.7939,0;5.5969,-3.2062,0;3.0418,-4.1388,0;3.1538,-3.5054,0;5.8816,-3.987,0;5.7725,-4.6197,0;3.8179,-5.3331,0;3.3269,-4.9194,0;4.2893,-2.6539,0;6.3715,-1.9732,0;7.2377,-2.473,0;6.5548,-2.6562,0;9.2866,-1.9233,0;9.7863,-1.0571,0;9.9696,-1.7401,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0777,-6.3169,0;6.5752,-5.4495,0;5.8219,.0756,0;6.3216,.9418,0;7.7375,-1.6068,0;6.8713,-1.1071,0;8.9201,-.5574,0;8.4204,-1.4236,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;2.1706,-2.4989,0;4.3392,2.0082,0;4.6369,-5.4822,0;8.054,-.0577,0;
Duplicates	CHEMBL5186174_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186174_p7.sdf