CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06616_p7 (5956)

Formula C₂₆H₃₀Cl₂N₅O₃

MW 531.46

InChIKey UBPYILGKFZZVDX-JTMFVWRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.64

logP 5.35338

PSA 84.08

MR 151.617

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.57374

PM7_Total_Energy_ev -5940.32153

PM7_Electronic_Energy_ev -59412.01525

PM7_Dipole_Debye 23.12391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.965

PM7_LUMO_Energy_ev -4.065

PM7_COSMO_Area_square_ang 478.29

PM7_COSMO_Volue_cubic_ang 632

PM7_Electron_Affinity_ev 4.065

PM7_Ionization_Energy_ev 10.965

PM7_Energy_Gap_ev 6.9

PM7_Global_Hardness_ev 3.45

PM7_Global_Softness_ev 0.2898550724637681

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.8625

PM7_Electrophilicity_ev 8.184815217391304

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methylpiperazin-1-ium-1-yl)propoxy]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)OCCC[NH+]4CCN(CC4)C

Canonical_SMILES COc1cc2c(cc1OCCC[NH+]1CCN(CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N

InChI 1/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)/p+1/fC26H30Cl2N5O3/h31,33H/q+1

InChI_3D 1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)/p+1

AuxInfo 1/1/N:21,23,22,24,25,17,18,19,20,26,2,5,3,4,1,6,7,8,15,16,9,10,14,12,13,11,35,36,27,28,31,29,30,33,32,34/E:(6,7)(8,9)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;d2;d3s8;d4;d7s8;s2;s3d12;s4;d5s10;s5d14;;;s17;s18;;;;;s24;s24;t1;d6s9;s17s18s21;s19s20s25;s10s11;s12s22;s14s23;s13s26;s15;s16;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s30;/rC:4.9911,-.8908,0;.8707,-.4993,0;.8707,1.5185,0;3.4489,-3.7601,0;5.1925,-2.7698,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;4.3166,-4.2675,0;4.3248,-2.2624,0;5.1928,-3.775,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;-7.9391,-.3612,0;-.8638,-1.5013,0;5.1698,-5.7749,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.8543,-1.3956,0;2.6125,1.5125,0;-6.9541,-.5338,0;-4.9741,-.8808,0;2.5941,-2.2553,0;-.8653,-.5013,0;4.3081,-5.2675,0;-.8675,1.5063,0;4.3289,-1.2624,0;6.056,-4.2798,0;.8712,-.9993,0;.8707,2.0185,0;3.0141,-4.007,0;5.6261,-2.521,0;3.9191,1.2491,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;-8.0254,-.8537,0;-7.8528,.1313,0;-8.4316,-.2749,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;5.4235,-5.344,0;4.9161,-6.2057,0;5.6007,-6.0285,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;-4.653,-1.2641,0;

Duplicates DB06616_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06616_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06616_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06616_p7.sdf

Formula	C₂₆H₃₀Cl₂N₅O₃
MW	531.46
InChIKey	UBPYILGKFZZVDX-JTMFVWRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.64
logP	5.35338
PSA	84.08
MR	151.617
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.57374
PM7_Total_Energy_ev	-5940.32153
PM7_Electronic_Energy_ev	-59412.01525
PM7_Dipole_Debye	23.12391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.965
PM7_LUMO_Energy_ev	-4.065
PM7_COSMO_Area_square_ang	478.29
PM7_COSMO_Volue_cubic_ang	632
PM7_Electron_Affinity_ev	4.065
PM7_Ionization_Energy_ev	10.965
PM7_Energy_Gap_ev	6.9
PM7_Global_Hardness_ev	3.45
PM7_Global_Softness_ev	0.2898550724637681
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.8625
PM7_Electrophilicity_ev	8.184815217391304
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methylpiperazin-1-ium-1-yl)propoxy]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)OCCC[NH+]4CCN(CC4)C
Canonical_SMILES	COc1cc2c(cc1OCCC[NH+]1CCN(CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI	1/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)/p+1/fC26H30Cl2N5O3/h31,33H/q+1
InChI_3D	1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)/p+1
AuxInfo	1/1/N:21,23,22,24,25,17,18,19,20,26,2,5,3,4,1,6,7,8,15,16,9,10,14,12,13,11,35,36,27,28,31,29,30,33,32,34/E:(6,7)(8,9)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;d2;d3s8;d4;d7s8;s2;s3d12;s4;d5s10;s5d14;;;s17;s18;;;;;s24;s24;t1;d6s9;s17s18s21;s19s20s25;s10s11;s12s22;s14s23;s13s26;s15;s16;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s30;/rC:4.9911,-.8908,0;.8707,-.4993,0;.8707,1.5185,0;3.4489,-3.7601,0;5.1925,-2.7698,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;4.3166,-4.2675,0;4.3248,-2.2624,0;5.1928,-3.775,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;-7.9391,-.3612,0;-.8638,-1.5013,0;5.1698,-5.7749,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.8543,-1.3956,0;2.6125,1.5125,0;-6.9541,-.5338,0;-4.9741,-.8808,0;2.5941,-2.2553,0;-.8653,-.5013,0;4.3081,-5.2675,0;-.8675,1.5063,0;4.3289,-1.2624,0;6.056,-4.2798,0;.8712,-.9993,0;.8707,2.0185,0;3.0141,-4.007,0;5.6261,-2.521,0;3.9191,1.2491,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;-8.0254,-.8537,0;-7.8528,.1313,0;-8.4316,-.2749,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;5.4235,-5.344,0;4.9161,-6.2057,0;5.6007,-6.0285,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;-4.653,-1.2641,0;
Duplicates	DB06616_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06616_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06616_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06616_p7.sdf