CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08361_p7 (7953)

Formula C₁₈H₂₅N₆O

MW 341.44

InChIKey NZNTWOVDIXCHHS-IFGUWZIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.4388

PSA 120.57

MR 99.8284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.34014

PM7_Total_Energy_ev -3955.39392

PM7_Electronic_Energy_ev -34031.57253

PM7_Dipole_Debye 7.37483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.773

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 351.06

PM7_COSMO_Volue_cubic_ang 413.4

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.773

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -7.8005

PM7_Electronigativity_ev 7.8005

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 7.6586280994336065

OPENEYE_Name [(1~{S},2~{R})-2-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]cyclohexyl]ammonium

SMILES c1cc(cc(c1)Nc2c(cnc(n2)NC3CCCCC3[NH3+])C(=O)N)C

Canonical_SMILES Cc1cccc(c1)Nc1nc(ncc1C(=O)N)N[C@@H]1CCCC[C@@H]1[NH3+]

InChI 1/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/p+1/fC18H25N6O/h19,22-23H,20H2/q+1

InChI_3D 1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/p+1/t14-,15+/m0/s1

AuxInfo 1/1/N:18,12,13,1,2,3,14,15,4,5,7,8,6,16,17,11,9,10,22,21,19,23,24,20,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;s6;;s6;;s12;s12;s13;s14;s15s16;s7;s5d10;d9s10;s11;s16;s8s9;s10s17;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;s21;s22;s22;s23;s24;s22;/rC:3.4774,-2.0028,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;0,1.0051,0;;2.6099,-3.5053,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;4.5576,5.1595,0;4.8978,4.2191,0;3.5742,5.3408,0;4.248,3.4522,0;2.9243,4.5739,0;3.2579,3.6257,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;1.4011,3.7122,0;.8674,-1.4976,0;3.2529,1.8757,0;-.864,-1.5012,0;3.9108,-1.7534,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4337,1.2538,0;4.5606,5.6595,0;5.0504,5.2444,0;5.3316,4.4678,0;5.2177,3.8348,0;3.1426,5.5933,0;3.7484,5.8094,0;4.6803,3.201,0;4.0765,2.9825,0;2.6056,4.9591,0;2.7649,3.5422,0;2.1113,-4.5061,0;3.1113,-4.5046,0;2.6121,-5.0053,0;-1.7327,.4976,0;-2.1647,-.253,0;1.6473,3.277,0;1.155,4.1474,0;.4344,-1.7476,0;3.6852,1.6245,0;.966,3.4661,0;

Duplicates DB08361_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p7.sdf

Formula	C₁₈H₂₅N₆O
MW	341.44
InChIKey	NZNTWOVDIXCHHS-IFGUWZIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.4388
PSA	120.57
MR	99.8284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.34014
PM7_Total_Energy_ev	-3955.39392
PM7_Electronic_Energy_ev	-34031.57253
PM7_Dipole_Debye	7.37483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.773
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	351.06
PM7_COSMO_Volue_cubic_ang	413.4
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.773
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-7.8005
PM7_Electronigativity_ev	7.8005
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	7.6586280994336065
OPENEYE_Name	[(1~{S},2~{R})-2-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]cyclohexyl]ammonium
SMILES	c1cc(cc(c1)Nc2c(cnc(n2)NC3CCCCC3[NH3+])C(=O)N)C
Canonical_SMILES	Cc1cccc(c1)Nc1nc(ncc1C(=O)N)N[C@@H]1CCCC[C@@H]1[NH3+]
InChI	1/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/p+1/fC18H25N6O/h19,22-23H,20H2/q+1
InChI_3D	1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/p+1/t14-,15+/m0/s1
AuxInfo	1/1/N:18,12,13,1,2,3,14,15,4,5,7,8,6,16,17,11,9,10,22,21,19,23,24,20,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;s6;;s6;;s12;s12;s13;s14;s15s16;s7;s5d10;d9s10;s11;s16;s8s9;s10s17;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s21;s21;s22;s22;s23;s24;s22;/rC:3.4774,-2.0028,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;0,1.0051,0;;2.6099,-3.5053,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;4.5576,5.1595,0;4.8978,4.2191,0;3.5742,5.3408,0;4.248,3.4522,0;2.9243,4.5739,0;3.2579,3.6257,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;1.4011,3.7122,0;.8674,-1.4976,0;3.2529,1.8757,0;-.864,-1.5012,0;3.9108,-1.7534,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4337,1.2538,0;4.5606,5.6595,0;5.0504,5.2444,0;5.3316,4.4678,0;5.2177,3.8348,0;3.1426,5.5933,0;3.7484,5.8094,0;4.6803,3.201,0;4.0765,2.9825,0;2.6056,4.9591,0;2.7649,3.5422,0;2.1113,-4.5061,0;3.1113,-4.5046,0;2.6121,-5.0053,0;-1.7327,.4976,0;-2.1647,-.253,0;1.6473,3.277,0;1.155,4.1474,0;.4344,-1.7476,0;3.6852,1.6245,0;.966,3.4661,0;
Duplicates	DB08361_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08361_p7.sdf