CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07249_p7 (6654)

Formula C₂₄H₂₈ClN₄O₄

MW 471.96

InChIKey QHIMVPIOWKYPSO-OLONQTJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.244

PSA 79.17

MR 132.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.74887

PM7_Total_Energy_ev -5510.49362

PM7_Electronic_Energy_ev -51058.08584

PM7_Dipole_Debye 22.7776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -3.615

PM7_COSMO_Area_square_ang 445.51

PM7_COSMO_Volue_cubic_ang 541.04

PM7_Electron_Affinity_ev 3.615

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -7.0925

PM7_Electronigativity_ev 7.0925

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 7.232718368080517

OPENEYE_Name ~{N}-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ium-1-ylpropoxy)quinazolin-4-amine

SMILES c1cc(c(c2c1OCO2)Nc3c4cc(c(cc4ncn3)OCCC[NH+]5CCCCC5)OC)Cl

Canonical_SMILES COc1cc2c(ncnc2cc1OCCC[NH+]1CCCCC1)Nc1c(Cl)ccc2c1OCO2

InChI 1/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)/p+1/fC24H28ClN4O4/h28-29H/q+1

InChI_3D 1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)/p+1

AuxInfo 1/1/N:21,15,16,17,22,2,1,18,19,23,24,3,4,5,20,6,13,7,9,11,12,8,10,14,33,25,26,28,27,31,32,29,30/E:(3,4)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;;s1;s8d9;s3;s4d11;s2d8;s6;;s15;s15;s16;s17;;;;s22;s22;d5s7;s5d14;s18s19s23;s8s14;s9s20;s10s20;s11s21;s12s24;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s27;/rC:5.2123,-3.0039,0;5.206,-1.9983,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3387,-3.5021,0;3.4663,-2.999,0;;0,1.0056,0;4.3347,-1.4958,0;2.6038,-.4989,0;-6.9543,-.5368,0;-6.3145,.2317,0;-6.6141,-1.4772,0;-5.3244,.0581,0;-5.624,-1.6508,0;3.1282,-4.5931,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-4.9741,-.884,0;2.6037,-1.4989,0;4.1296,-4.4872,0;2.7181,-3.6732,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3328,-.4958,0;5.6454,-3.2537,0;5.6381,-1.7468,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-7.3873,-.7868,0;-7.2764,-.1544,0;-6.7482,.4805,0;-6.1444,.7019,0;-6.6141,-1.9772,0;-7.1066,-1.5636,0;-5.3258,.5581,0;-4.8324,.1474,0;-5.1917,-1.9021,0;-5.7955,-2.1205,0;3.2324,-5.0821,0;2.6527,-4.7478,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;-4.6531,-1.2674,0;

Duplicates DB07249_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p7.sdf

Formula	C₂₄H₂₈ClN₄O₄
MW	471.96
InChIKey	QHIMVPIOWKYPSO-OLONQTJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.244
PSA	79.17
MR	132.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.74887
PM7_Total_Energy_ev	-5510.49362
PM7_Electronic_Energy_ev	-51058.08584
PM7_Dipole_Debye	22.7776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-3.615
PM7_COSMO_Area_square_ang	445.51
PM7_COSMO_Volue_cubic_ang	541.04
PM7_Electron_Affinity_ev	3.615
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-7.0925
PM7_Electronigativity_ev	7.0925
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	7.232718368080517
OPENEYE_Name	~{N}-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ium-1-ylpropoxy)quinazolin-4-amine
SMILES	c1cc(c(c2c1OCO2)Nc3c4cc(c(cc4ncn3)OCCC[NH+]5CCCCC5)OC)Cl
Canonical_SMILES	COc1cc2c(ncnc2cc1OCCC[NH+]1CCCCC1)Nc1c(Cl)ccc2c1OCO2
InChI	1/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)/p+1/fC24H28ClN4O4/h28-29H/q+1
InChI_3D	1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)/p+1
AuxInfo	1/1/N:21,15,16,17,22,2,1,18,19,23,24,3,4,5,20,6,13,7,9,11,12,8,10,14,33,25,26,28,27,31,32,29,30/E:(3,4)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;;s1;s8d9;s3;s4d11;s2d8;s6;;s15;s15;s16;s17;;;;s22;s22;d5s7;s5d14;s18s19s23;s8s14;s9s20;s10s20;s11s21;s12s24;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s27;/rC:5.2123,-3.0039,0;5.206,-1.9983,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3387,-3.5021,0;3.4663,-2.999,0;;0,1.0056,0;4.3347,-1.4958,0;2.6038,-.4989,0;-6.9543,-.5368,0;-6.3145,.2317,0;-6.6141,-1.4772,0;-5.3244,.0581,0;-5.624,-1.6508,0;3.1282,-4.5931,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-4.9741,-.884,0;2.6037,-1.4989,0;4.1296,-4.4872,0;2.7181,-3.6732,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3328,-.4958,0;5.6454,-3.2537,0;5.6381,-1.7468,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-7.3873,-.7868,0;-7.2764,-.1544,0;-6.7482,.4805,0;-6.1444,.7019,0;-6.6141,-1.9772,0;-7.1066,-1.5636,0;-5.3258,.5581,0;-4.8324,.1474,0;-5.1917,-1.9021,0;-5.7955,-2.1205,0;3.2324,-5.0821,0;2.6527,-4.7478,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;-4.6531,-1.2674,0;
Duplicates	DB07249_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p7.sdf