CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08406 (8007)

Formula C₂₁H₁₇N₇

MW 367.41

InChIKey NXCCIJQEAKMFGW-ZLCQGMFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.6337

PSA 106.84

MR 114.732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.07057

PM7_Total_Energy_ev -4109.82093

PM7_Electronic_Energy_ev -34527.6971

PM7_Dipole_Debye 3.11895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 359.99

PM7_COSMO_Volue_cubic_ang 427.19

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 6.657

PM7_Global_Hardness_ev 3.3285

PM7_Global_Softness_ev 0.3004356316659156

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -0.832125

PM7_Electrophilicity_ev 3.2725786765810425

OPENEYE_Name 6-(benzo[b][1]benzazepin-11-ylmethyl)pteridine-2,4-diamine

SMILES c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4)c(nc(n5)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)ncc(n2)CN1c2ccccc2C=Cc2c1cccc2

InChI 1/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)/f/h22-23H2

InChI_3D 1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,20,9,21,10,11,15,13,14,12,17,16,18,27,28,22,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;;d7s10;d8s11;d9;s12;s12;;s10;s11d19;s15;s9d16;d12s15;s16d18;d17s18;s13s14s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s21;s27;s27;s28;s28;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;3.7258,-3.5156,0;1.6999,.3997,0;3.962,.4062,0;1.9893,-4.5223,0;1.9312,-.584,0;3.7517,-.5772,0;2.8534,-3.0154,0;2.8624,-5.0215,0;1.1254,-5.026,0;1.9999,-6.53,0;2.3292,1.193,0;3.3333,1.1944,0;2.849,-2.0154,0;3.7346,-4.5211,0;1.9898,-3.5207,0;2.8715,-6.0242,0;1.1268,-6.0309,0;2.8446,-1.0154,0;.2579,-4.5285,0;2.0031,-7.53,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;4.1574,-3.2631,0;2.1114,1.6431,0;3.5499,1.645,0;2.349,-2.0176,0;3.349,-2.0132,0;-.1744,-4.7797,0;.2565,-4.0285,0;2.437,-7.7786,0;1.5709,-7.7814,0;

Duplicates DB08406

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08406.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08406.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08406.sdf

Formula	C₂₁H₁₇N₇
MW	367.41
InChIKey	NXCCIJQEAKMFGW-ZLCQGMFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.6337
PSA	106.84
MR	114.732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.07057
PM7_Total_Energy_ev	-4109.82093
PM7_Electronic_Energy_ev	-34527.6971
PM7_Dipole_Debye	3.11895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	359.99
PM7_COSMO_Volue_cubic_ang	427.19
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	6.657
PM7_Global_Hardness_ev	3.3285
PM7_Global_Softness_ev	0.3004356316659156
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-0.832125
PM7_Electrophilicity_ev	3.2725786765810425
OPENEYE_Name	6-(benzo[b][1]benzazepin-11-ylmethyl)pteridine-2,4-diamine
SMILES	c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4)c(nc(n5)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)ncc(n2)CN1c2ccccc2C=Cc2c1cccc2
InChI	1/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)/f/h22-23H2
InChI_3D	1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,20,9,21,10,11,15,13,14,12,17,16,18,27,28,22,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;;d7s10;d8s11;d9;s12;s12;;s10;s11d19;s15;s9d16;d12s15;s16d18;d17s18;s13s14s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s21;s27;s27;s28;s28;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;3.7258,-3.5156,0;1.6999,.3997,0;3.962,.4062,0;1.9893,-4.5223,0;1.9312,-.584,0;3.7517,-.5772,0;2.8534,-3.0154,0;2.8624,-5.0215,0;1.1254,-5.026,0;1.9999,-6.53,0;2.3292,1.193,0;3.3333,1.1944,0;2.849,-2.0154,0;3.7346,-4.5211,0;1.9898,-3.5207,0;2.8715,-6.0242,0;1.1268,-6.0309,0;2.8446,-1.0154,0;.2579,-4.5285,0;2.0031,-7.53,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;4.1574,-3.2631,0;2.1114,1.6431,0;3.5499,1.645,0;2.349,-2.0176,0;3.349,-2.0132,0;-.1744,-4.7797,0;.2565,-4.0285,0;2.437,-7.7786,0;1.5709,-7.7814,0;
Duplicates	DB08406
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08406.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08406.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08406.sdf