CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07563_p7 (7023)

Formula C₂₅H₃₆N₆

MW 420.6

InChIKey GCJSOJRPNOWSEH-OUZIDCJUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.2381

PSA 66.03

MR 136.318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 389.49097

PM7_Total_Energy_ev -4659.22187

PM7_Electronic_Energy_ev -45104.08129

PM7_Dipole_Debye 12.99284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.92

PM7_LUMO_Energy_ev -5.313

PM7_COSMO_Area_square_ang 448.21

PM7_COSMO_Volue_cubic_ang 547.62

PM7_Electron_Affinity_ev 5.313

PM7_Ionization_Energy_ev 12.92

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -9.1165

PM7_Electronigativity_ev 9.1165

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 10.925538615748653

OPENEYE_Name [7-cyclohexyl-6-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methylammonium

SMILES c1cc(ccc1Cc2cc3cnc(nc3n2C4CCCCC4)C[NH3+])N5CC[NH+](CC5)C

Canonical_SMILES [NH3+]Cc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CC[NH+](CC1)C

InChI 1/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3/p+2/fC25H36N6/h26,29H/q+2

InChI_3D 1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3/p+2

AuxInfo 1/1/N:23,13,14,15,16,17,1,2,3,4,20,21,18,19,24,5,25,6,8,7,9,22,10,12,11,31,26,27,30,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;d5;s7;;;s13;s13;s14;s15;;;s18;s19;s16s17;;s8s10;s12;s6d12;d11s12;s10s11s22;s9s18s19;s20s21s23;s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;s31;s30;s31;/rC:3.8396,-1.6819,0;3.8394,.0531,0;4.8448,-1.6819,0;4.8446,.0531,0;;-1.8258,.1969,0;-.9578,-.311,0;3.342,-.8144,0;5.3524,-.8143,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-.2162,-5.1563,0;-.8325,-4.3688,0;.7748,-5.022,0;-.4541,-3.4375,0;1.1532,-4.0907,0;6.85,-1.6816,0;6.8499,.0532,0;7.8551,-1.6816,0;7.855,.0532,0;.5407,-3.2938,0;9.7011,-1.9415,0;2.342,-.8145,0;-3.5591,-1.818,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;6.3524,-.8143,0;8.3626,-.8141,0;-4.4244,-2.3192,0;3.5889,-2.1146,0;3.5888,.4857,0;5.0935,-2.1156,0;5.0933,.4869,0;.1545,.4755,0;-1.8258,.6969,0;-.0631,-5.6323,0;-.6579,-5.3905,0;-1.1671,-4.7403,0;-1.2563,-4.1034,0;1.2636,-5.1274,0;.7554,-5.5216,0;-.9432,-3.3336,0;-.4376,-2.9378,0;1.49,-3.7211,0;1.5762,-4.3574,0;6.3799,-1.8518,0;6.9364,-2.1741,0;6.9363,.5457,0;6.3798,.2233,0;7.7674,-2.1738,0;8.3243,-1.8544,0;8.3242,.2261,0;7.7672,.5455,0;.9831,-3.0608,0;9.379,-2.324,0;10.0232,-1.5591,0;10.0835,-2.2636,0;2.342,-.3145,0;2.342,-1.3145,0;-3.3085,-2.2507,0;-3.8097,-1.3854,0;-4.6751,-1.8866,0;-4.8571,-2.5698,0;8.745,-.492,0;-4.1738,-2.7519,0;

Duplicates DB07563_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p7.sdf

Formula	C₂₅H₃₆N₆
MW	420.6
InChIKey	GCJSOJRPNOWSEH-OUZIDCJUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.2381
PSA	66.03
MR	136.318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	389.49097
PM7_Total_Energy_ev	-4659.22187
PM7_Electronic_Energy_ev	-45104.08129
PM7_Dipole_Debye	12.99284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.92
PM7_LUMO_Energy_ev	-5.313
PM7_COSMO_Area_square_ang	448.21
PM7_COSMO_Volue_cubic_ang	547.62
PM7_Electron_Affinity_ev	5.313
PM7_Ionization_Energy_ev	12.92
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-9.1165
PM7_Electronigativity_ev	9.1165
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	10.925538615748653
OPENEYE_Name	[7-cyclohexyl-6-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methylammonium
SMILES	c1cc(ccc1Cc2cc3cnc(nc3n2C4CCCCC4)C[NH3+])N5CC[NH+](CC5)C
Canonical_SMILES	[NH3+]Cc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CC[NH+](CC1)C
InChI	1/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3/p+2/fC25H36N6/h26,29H/q+2
InChI_3D	1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3/p+2
AuxInfo	1/1/N:23,13,14,15,16,17,1,2,3,4,20,21,18,19,24,5,25,6,8,7,9,22,10,12,11,31,26,27,30,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;d5;s7;;;s13;s13;s14;s15;;;s18;s19;s16s17;;s8s10;s12;s6d12;d11s12;s10s11s22;s9s18s19;s20s21s23;s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;s31;s30;s31;/rC:3.8396,-1.6819,0;3.8394,.0531,0;4.8448,-1.6819,0;4.8446,.0531,0;;-1.8258,.1969,0;-.9578,-.311,0;3.342,-.8144,0;5.3524,-.8143,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-.2162,-5.1563,0;-.8325,-4.3688,0;.7748,-5.022,0;-.4541,-3.4375,0;1.1532,-4.0907,0;6.85,-1.6816,0;6.8499,.0532,0;7.8551,-1.6816,0;7.855,.0532,0;.5407,-3.2938,0;9.7011,-1.9415,0;2.342,-.8145,0;-3.5591,-1.818,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;6.3524,-.8143,0;8.3626,-.8141,0;-4.4244,-2.3192,0;3.5889,-2.1146,0;3.5888,.4857,0;5.0935,-2.1156,0;5.0933,.4869,0;.1545,.4755,0;-1.8258,.6969,0;-.0631,-5.6323,0;-.6579,-5.3905,0;-1.1671,-4.7403,0;-1.2563,-4.1034,0;1.2636,-5.1274,0;.7554,-5.5216,0;-.9432,-3.3336,0;-.4376,-2.9378,0;1.49,-3.7211,0;1.5762,-4.3574,0;6.3799,-1.8518,0;6.9364,-2.1741,0;6.9363,.5457,0;6.3798,.2233,0;7.7674,-2.1738,0;8.3243,-1.8544,0;8.3242,.2261,0;7.7672,.5455,0;.9831,-3.0608,0;9.379,-2.324,0;10.0232,-1.5591,0;10.0835,-2.2636,0;2.342,-.3145,0;2.342,-1.3145,0;-3.3085,-2.2507,0;-3.8097,-1.3854,0;-4.6751,-1.8866,0;-4.8571,-2.5698,0;8.745,-.492,0;-4.1738,-2.7519,0;
Duplicates	DB07563_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07563_p7.sdf