CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11745_p7 (9452)

Formula C₂₅H₂₆Cl₂N₇O

MW 511.43

InChIKey UNAZAADNBYXMIV-UZTUCLNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 3.9622

PSA 106.54

MR 142.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.44488

PM7_Total_Energy_ev -5546.63326

PM7_Electronic_Energy_ev -52643.56687

PM7_Dipole_Debye 28.16114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.946

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 478.88

PM7_COSMO_Volue_cubic_ang 577.59

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 10.946

PM7_Energy_Gap_ev 6.904

PM7_Global_Hardness_ev 3.452

PM7_Global_Softness_ev 0.28968713789107764

PM7_Chemical_Potential_ev -7.494

PM7_Electronigativity_ev 7.494

PM7_Back_Donation_Energy_ev -0.863

PM7_Electrophilicity_ev 8.134420046349941

OPENEYE_Name [4-carbamoyl-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-piperidyl]-ethyl-ammonium

SMILES c1ccc(c(c1)c2nc3c(n2c4ccc(cc4)Cl)ncnc3N5CCC(CC5)(C(=O)N)[NH2+]CC)Cl

Canonical_SMILES CC[NH2+]C1(CCN(CC1)c1ncnc2c1nc(n2c1ccc(cc1)Cl)c1ccccc1Cl)C(=O)N

InChI 1/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)/p+1/fC25H26Cl2N7O/h31H,28H2/q+1

InChI_3D 1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)/p+1

AuxInfo 1/1/N:24,25,1,2,3,6,7,8,4,5,19,20,21,22,9,13,12,10,14,11,17,16,15,18,23,34,35,31,27,26,32,28,30,29,33/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;;s4d5;s7d8;d6s10;d11;s11;s10;;;;s19;s20;s18s19s20;;s24;d9s15;s9d16;s11d17;s12s15s17;s16s21s22;s18;s23s25;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s31;s31;s32;s32;/rC:5.6679,-1.8834,0;6.1729,-1.0202,0;4.6679,-1.8834,0;3.1135,-2.9825,0;1.4634,-3.5186,0;5.6729,-.1482,0;3.4241,-3.9385,0;1.774,-4.4746,0;-.868,-1.5137,0;4.1678,-1.0114,0;.868,-.5079,0;2.1348,-2.7774,0;2.7559,-4.6894,0;4.6678,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;-1.1236,4.3521,0;.8675,2.5129,0;-.8675,2.5129,0;.8675,1.5077,0;-.8675,1.5077,0;0,3.0104,0;2.4077,5.8854,0;1.7656,5.1187,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.1086,4.1794,0;1.1236,4.3521,0;-.7807,5.2914,0;3.0649,-5.6405,0;4.1703,.7281,0;5.9167,-2.3171,0;6.6729,-1.0224,0;4.4173,-2.316,0;3.4476,-2.6105,0;.9745,-3.4139,0;5.9254,.2833,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-1.36,2.4266,0;-1.0376,2.9831,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;2.0243,6.2064,0;2.791,5.5644,0;2.7287,6.2687,0;2.149,4.7977,0;1.3823,5.4398,0;-2.28,3.7097,0;-2.4296,4.5627,0;.7402,4.6731,0;1.5069,4.031,0;

Duplicates DB11745_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11745_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11745_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11745_p7.sdf

Formula	C₂₅H₂₆Cl₂N₇O
MW	511.43
InChIKey	UNAZAADNBYXMIV-UZTUCLNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	3.9622
PSA	106.54
MR	142.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.44488
PM7_Total_Energy_ev	-5546.63326
PM7_Electronic_Energy_ev	-52643.56687
PM7_Dipole_Debye	28.16114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.946
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	478.88
PM7_COSMO_Volue_cubic_ang	577.59
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	10.946
PM7_Energy_Gap_ev	6.904
PM7_Global_Hardness_ev	3.452
PM7_Global_Softness_ev	0.28968713789107764
PM7_Chemical_Potential_ev	-7.494
PM7_Electronigativity_ev	7.494
PM7_Back_Donation_Energy_ev	-0.863
PM7_Electrophilicity_ev	8.134420046349941
OPENEYE_Name	[4-carbamoyl-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-piperidyl]-ethyl-ammonium
SMILES	c1ccc(c(c1)c2nc3c(n2c4ccc(cc4)Cl)ncnc3N5CCC(CC5)(C(=O)N)[NH2+]CC)Cl
Canonical_SMILES	CC[NH2+]C1(CCN(CC1)c1ncnc2c1nc(n2c1ccc(cc1)Cl)c1ccccc1Cl)C(=O)N
InChI	1/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)/p+1/fC25H26Cl2N7O/h31H,28H2/q+1
InChI_3D	1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)/p+1
AuxInfo	1/1/N:24,25,1,2,3,6,7,8,4,5,19,20,21,22,9,13,12,10,14,11,17,16,15,18,23,34,35,31,27,26,32,28,30,29,33/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;;s4d5;s7d8;d6s10;d11;s11;s10;;;;s19;s20;s18s19s20;;s24;d9s15;s9d16;s11d17;s12s15s17;s16s21s22;s18;s23s25;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s31;s31;s32;s32;/rC:5.6679,-1.8834,0;6.1729,-1.0202,0;4.6679,-1.8834,0;3.1135,-2.9825,0;1.4634,-3.5186,0;5.6729,-.1482,0;3.4241,-3.9385,0;1.774,-4.4746,0;-.868,-1.5137,0;4.1678,-1.0114,0;.868,-.5079,0;2.1348,-2.7774,0;2.7559,-4.6894,0;4.6678,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;-1.1236,4.3521,0;.8675,2.5129,0;-.8675,2.5129,0;.8675,1.5077,0;-.8675,1.5077,0;0,3.0104,0;2.4077,5.8854,0;1.7656,5.1187,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.1086,4.1794,0;1.1236,4.3521,0;-.7807,5.2914,0;3.0649,-5.6405,0;4.1703,.7281,0;5.9167,-2.3171,0;6.6729,-1.0224,0;4.4173,-2.316,0;3.4476,-2.6105,0;.9745,-3.4139,0;5.9254,.2833,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-1.36,2.4266,0;-1.0376,2.9831,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;2.0243,6.2064,0;2.791,5.5644,0;2.7287,6.2687,0;2.149,4.7977,0;1.3823,5.4398,0;-2.28,3.7097,0;-2.4296,4.5627,0;.7402,4.6731,0;1.5069,4.031,0;
Duplicates	DB11745_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11745_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11745_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11745_p7.sdf