CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12558_p7 (10329)

Formula C₂₇H₃₃N₆

MW 441.6

InChIKey OONFNUWBHFSNBT-RMMMZVIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 5.0985

PSA 61.28

MR 144.203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.66829

PM7_Total_Energy_ev -4871.66063

PM7_Electronic_Energy_ev -44193.43076

PM7_Dipole_Debye 37.57171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -3.804

PM7_COSMO_Area_square_ang 491.24

PM7_COSMO_Volue_cubic_ang 556.81

PM7_Electron_Affinity_ev 3.804

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 6.043

PM7_Global_Hardness_ev 3.0215

PM7_Global_Softness_ev 0.33096144299189145

PM7_Chemical_Potential_ev -6.8255

PM7_Electronigativity_ev 6.8255

PM7_Back_Donation_Energy_ev -0.755375

PM7_Electrophilicity_ev 7.709324880026477

OPENEYE_Name 6-[4-[(4-ethylpiperazin-4-ium-1-yl)methyl]phenyl]-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)C(C)Nc2c3cc([nH]c3ncn2)c4ccc(cc4)CN5CC[NH+](CC5)CC

Canonical_SMILES CC[N@@H+]1CCN(CC1)Cc1ccc(cc1)c1cc2c([nH]1)ncnc2N[C@@H](c1ccccc1)C

InChI 1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/p+1/fC27H33N6/h30-32H/q+1

InChI_3D 1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/p+1/t20-/m1/s1

AuxInfo 1/1/N:23,24,26,1,2,3,6,7,8,9,4,5,21,22,19,20,10,25,11,27,14,15,13,12,16,18,17,29,28,33,30,32,31/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;s8d9;d6s7;d10s13;d12;s12;;;s19;s20;;;s14;s23;s15s24;d11s17;s11d18;s16s17;s19s20s25;s21s22s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s33;s32;/rC:-.8116,4.9535,0;-.3091,4.0889,0;-1.8117,4.9564,0;2.0896,-1.682,0;2.0894,.053,0;-.8117,3.2184,0;-2.3143,4.0859,0;3.0948,-1.682,0;3.0946,.053,0;;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;3.6024,-.8144,0;-1.8168,3.2124,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;6.1001,-1.6817,0;6.0999,.0531,0;7.1052,-1.6816,0;7.105,.0532,0;9.7159,-2.5858,0;-3.5579,2.1969,0;4.6024,-.8144,0;8.9511,-1.9416,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;5.6024,-.8143,0;7.6126,-.8142,0;-1.8258,1.1969,0;-.5616,5.3865,0;.1909,4.0896,0;-2.061,5.3898,0;1.8389,-2.1147,0;1.8388,.4856,0;-.5604,2.7861,0;-2.8142,4.0874,0;3.3435,-2.1157,0;3.3433,.4868,0;.1545,.4755,0;-3.1265,-1.5674,0;5.6299,-1.8519,0;6.1864,-2.1742,0;6.1863,.5456,0;5.6298,.2232,0;7.0174,-2.1739,0;7.5743,-1.8544,0;7.5742,.226,0;7.0172,.5454,0;9.3938,-2.9682,0;10.038,-2.2034,0;10.0983,-2.9079,0;-3.8079,1.7639,0;-3.3079,2.6299,0;-3.9909,2.4469,0;4.6024,-1.3144,0;4.6024,-.3144,0;9.2732,-1.5592,0;8.629,-2.324,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;7.995,-.492,0;

Duplicates DB12558_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12558_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12558_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12558_p7.sdf

Formula	C₂₇H₃₃N₆
MW	441.6
InChIKey	OONFNUWBHFSNBT-RMMMZVIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	5.0985
PSA	61.28
MR	144.203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.66829
PM7_Total_Energy_ev	-4871.66063
PM7_Electronic_Energy_ev	-44193.43076
PM7_Dipole_Debye	37.57171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-3.804
PM7_COSMO_Area_square_ang	491.24
PM7_COSMO_Volue_cubic_ang	556.81
PM7_Electron_Affinity_ev	3.804
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	6.043
PM7_Global_Hardness_ev	3.0215
PM7_Global_Softness_ev	0.33096144299189145
PM7_Chemical_Potential_ev	-6.8255
PM7_Electronigativity_ev	6.8255
PM7_Back_Donation_Energy_ev	-0.755375
PM7_Electrophilicity_ev	7.709324880026477
OPENEYE_Name	6-[4-[(4-ethylpiperazin-4-ium-1-yl)methyl]phenyl]-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c3cc([nH]c3ncn2)c4ccc(cc4)CN5CC[NH+](CC5)CC
Canonical_SMILES	CC[N@@H+]1CCN(CC1)Cc1ccc(cc1)c1cc2c([nH]1)ncnc2N[C@@H](c1ccccc1)C
InChI	1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/p+1/fC27H33N6/h30-32H/q+1
InChI_3D	1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/p+1/t20-/m1/s1
AuxInfo	1/1/N:23,24,26,1,2,3,6,7,8,9,4,5,21,22,19,20,10,25,11,27,14,15,13,12,16,18,17,29,28,33,30,32,31/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;s8d9;d6s7;d10s13;d12;s12;;;s19;s20;;;s14;s23;s15s24;d11s17;s11d18;s16s17;s19s20s25;s21s22s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s33;s32;/rC:-.8116,4.9535,0;-.3091,4.0889,0;-1.8117,4.9564,0;2.0896,-1.682,0;2.0894,.053,0;-.8117,3.2184,0;-2.3143,4.0859,0;3.0948,-1.682,0;3.0946,.053,0;;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;3.6024,-.8144,0;-1.8168,3.2124,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;6.1001,-1.6817,0;6.0999,.0531,0;7.1052,-1.6816,0;7.105,.0532,0;9.7159,-2.5858,0;-3.5579,2.1969,0;4.6024,-.8144,0;8.9511,-1.9416,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;5.6024,-.8143,0;7.6126,-.8142,0;-1.8258,1.1969,0;-.5616,5.3865,0;.1909,4.0896,0;-2.061,5.3898,0;1.8389,-2.1147,0;1.8388,.4856,0;-.5604,2.7861,0;-2.8142,4.0874,0;3.3435,-2.1157,0;3.3433,.4868,0;.1545,.4755,0;-3.1265,-1.5674,0;5.6299,-1.8519,0;6.1864,-2.1742,0;6.1863,.5456,0;5.6298,.2232,0;7.0174,-2.1739,0;7.5743,-1.8544,0;7.5742,.226,0;7.0172,.5454,0;9.3938,-2.9682,0;10.038,-2.2034,0;10.0983,-2.9079,0;-3.8079,1.7639,0;-3.3079,2.6299,0;-3.9909,2.4469,0;4.6024,-1.3144,0;4.6024,-.3144,0;9.2732,-1.5592,0;8.629,-2.324,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;7.995,-.492,0;
Duplicates	DB12558_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12558_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12558_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12558_p7.sdf