CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191114_p7 (2533398)

Formula C₂₄H₃₅N₆O₂

MW 439.58

InChIKey PIBPGIZBVJIBSO-HSISUBIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 3.56

logP 2.7266

PSA 84.77

MR 132.956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.02633

PM7_Total_Energy_ev -5120.48345

PM7_Electronic_Energy_ev -48359.98597

PM7_Dipole_Debye 15.3139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev -3.653

PM7_COSMO_Area_square_ang 462.04

PM7_COSMO_Volue_cubic_ang 559.1

PM7_Electron_Affinity_ev 3.653

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 6.677

PM7_Global_Hardness_ev 3.3385

PM7_Global_Softness_ev 0.29953571963456643

PM7_Chemical_Potential_ev -6.9915

PM7_Electronigativity_ev 6.9915

PM7_Back_Donation_Energy_ev -0.834625

PM7_Electrophilicity_ev 7.3208135764564926

OPENEYE_Name 3-[[4-(3-anilinopropylamino)-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-dimethyl-ammonium

SMILES c1ccc(cc1)NCCCNc2c3cc(c(cc3nc(n2)NCCC[NH+](C)C)OC)OC

Canonical_SMILES COc1cc2c(NCCCNc3ccccc3)nc(nc2cc1OC)NCCC[NH+](C)C

InChI 1/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)/p+1/fC24H35N6O2/h26-27,30H/q+1

InChI_3D 1S/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:15,16,17,18,1,2,3,19,20,4,5,21,22,23,24,6,7,10,8,9,11,12,13,14,27,28,29,25,26,30,31,32/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;;;;;;;;s19;s19;s20;s20;s9d14;d13s14;s10s21;s13s22;s14s23;s15s16s24;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/rC:6.0674,-6.5096,0;5.2,-6.012,0;6.935,-6.0121,0;5.2001,-5.0068,0;6.9351,-5.0069,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;6.0676,-4.4992,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;4.3357,-2.499,0;6.0717,.5087,0;5.2017,-2.9991,0;3.4697,-1.999,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;6.0677,-3.4992,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0674,-7.0096,0;4.7673,-6.2626,0;7.3676,-6.2628,0;4.7663,-4.758,0;7.3688,-4.7582,0;.8677,-.9977,0;.8679,2.0135,0;6.8713,-1.1071,0;7.7375,-1.6068,0;7.0545,-1.79,0;8.4204,-1.4236,0;8.9201,-.5574,0;9.1034,-1.2403,0;-.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;4.0857,-2.932,0;4.5857,-2.066,0;5.8219,.0756,0;6.3216,.9418,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;6.5007,-3.2492,0;2.1707,-1.7489,0;4.3392,2.0082,0;8.054,-.0577,0;

Duplicates CHEMBL5191114_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p7.sdf

Formula	C₂₄H₃₅N₆O₂
MW	439.58
InChIKey	PIBPGIZBVJIBSO-HSISUBIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	3.56
logP	2.7266
PSA	84.77
MR	132.956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.02633
PM7_Total_Energy_ev	-5120.48345
PM7_Electronic_Energy_ev	-48359.98597
PM7_Dipole_Debye	15.3139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	-3.653
PM7_COSMO_Area_square_ang	462.04
PM7_COSMO_Volue_cubic_ang	559.1
PM7_Electron_Affinity_ev	3.653
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	6.677
PM7_Global_Hardness_ev	3.3385
PM7_Global_Softness_ev	0.29953571963456643
PM7_Chemical_Potential_ev	-6.9915
PM7_Electronigativity_ev	6.9915
PM7_Back_Donation_Energy_ev	-0.834625
PM7_Electrophilicity_ev	7.3208135764564926
OPENEYE_Name	3-[[4-(3-anilinopropylamino)-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)NCCCNc2c3cc(c(cc3nc(n2)NCCC[NH+](C)C)OC)OC
Canonical_SMILES	COc1cc2c(NCCCNc3ccccc3)nc(nc2cc1OC)NCCC[NH+](C)C
InChI	1/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)/p+1/fC24H35N6O2/h26-27,30H/q+1
InChI_3D	1S/C24H34N6O2/c1-30(2)15-9-14-27-24-28-20-17-22(32-4)21(31-3)16-19(20)23(29-24)26-13-8-12-25-18-10-6-5-7-11-18/h5-7,10-11,16-17,25H,8-9,12-15H2,1-4H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:15,16,17,18,1,2,3,19,20,4,5,21,22,23,24,6,7,10,8,9,11,12,13,14,27,28,29,25,26,30,31,32/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;;;;;;;;s19;s19;s20;s20;s9d14;d13s14;s10s21;s13s22;s14s23;s15s16s24;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/rC:6.0674,-6.5096,0;5.2,-6.012,0;6.935,-6.0121,0;5.2001,-5.0068,0;6.9351,-5.0069,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;6.0676,-4.4992,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;4.3357,-2.499,0;6.0717,.5087,0;5.2017,-2.9991,0;3.4697,-1.999,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;6.0677,-3.4992,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0674,-7.0096,0;4.7673,-6.2626,0;7.3676,-6.2628,0;4.7663,-4.758,0;7.3688,-4.7582,0;.8677,-.9977,0;.8679,2.0135,0;6.8713,-1.1071,0;7.7375,-1.6068,0;7.0545,-1.79,0;8.4204,-1.4236,0;8.9201,-.5574,0;9.1034,-1.2403,0;-.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;4.0857,-2.932,0;4.5857,-2.066,0;5.8219,.0756,0;6.3216,.9418,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;6.5007,-3.2492,0;2.1707,-1.7489,0;4.3392,2.0082,0;8.054,-.0577,0;
Duplicates	CHEMBL5191114_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191114_p7.sdf