CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08448 (8054)

Formula C₂₁H₁₉N₇O

MW 385.43

InChIKey PCBWLKUEKANDCL-ZLCQGMFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.8055

PSA 127.07

MR 116.539

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.98944

PM7_Total_Energy_ev -4431.7725

PM7_Electronic_Energy_ev -38774.29685

PM7_Dipole_Debye 4.62751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.047

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 355.37

PM7_COSMO_Volue_cubic_ang 440.19

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.047

PM7_Energy_Gap_ev 6.784

PM7_Global_Hardness_ev 3.392

PM7_Global_Softness_ev 0.294811320754717

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.848

PM7_Electrophilicity_ev 3.1941369398584905

OPENEYE_Name (10~{a}~{S})-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10~{a}-dihydrobenzo[b][1]benzazepin-3-ol

SMILES c1cc(cc2c1N(C3C=CCC=C3C=C2)Cc4cnc5c(n4)c(nc(n5)N)N)O

Canonical_SMILES Oc1ccc2c(c1)C=CC1=CCC=C[C@@H]1N2Cc1cnc2c(n1)c(N)nc(n2)N

InChI 1/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/f/h22-23H2

InChI_3D 1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1

AuxInfo 1/1/N:19,15,17,16,14,13,2,1,3,4,21,18,5,9,8,20,7,6,11,10,12,27,28,22,23,25,24,26,29/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2d3;d4;s6;s6;;s5;d13;;d15;;s14d17;s15s17;s16s18;s9;s4d10;d6s9;s10d12;d11s12;s7s20s21;s11;s12;s8;s1;s2;s3;s4;s13;s14;s15;s16;s17;s19;s19;s20;s21;s21;s27;s27;s28;s28;s29;/rC:1.2003,-1.2778,0;.2313,-.9837,0;.7377,.6898,0;3.7258,-3.5156,0;1.6999,.3997,0;1.9893,-4.5223,0;1.9312,-.584,0;;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;5.451,-.9405,0;4.4941,-1.2472,0;4.9146,.7195,0;3.962,.4062,0;5.6612,.0428,0;3.7517,-.5772,0;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;-.9571,.2898,0;1.3154,-1.7644,0;-.1333,-1.3258,0;.6239,1.1767,0;4.1574,-3.2631,0;2.1114,1.6431,0;3.5499,1.645,0;5.8217,-1.276,0;4.3889,-1.736,0;5.0185,1.2086,0;5.9273,.4661,0;6.1244,-.1454,0;3.3585,-.2684,0;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;-1.3218,-.0522,0;

Duplicates DB08448

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08448.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08448.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08448.sdf

Formula	C₂₁H₁₉N₇O
MW	385.43
InChIKey	PCBWLKUEKANDCL-ZLCQGMFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.8055
PSA	127.07
MR	116.539
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.98944
PM7_Total_Energy_ev	-4431.7725
PM7_Electronic_Energy_ev	-38774.29685
PM7_Dipole_Debye	4.62751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.047
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	355.37
PM7_COSMO_Volue_cubic_ang	440.19
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.047
PM7_Energy_Gap_ev	6.784
PM7_Global_Hardness_ev	3.392
PM7_Global_Softness_ev	0.294811320754717
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.848
PM7_Electrophilicity_ev	3.1941369398584905
OPENEYE_Name	(10~{a}~{S})-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10~{a}-dihydrobenzo[b][1]benzazepin-3-ol
SMILES	c1cc(cc2c1N(C3C=CCC=C3C=C2)Cc4cnc5c(n4)c(nc(n5)N)N)O
Canonical_SMILES	Oc1ccc2c(c1)C=CC1=CCC=C[C@@H]1N2Cc1cnc2c(n1)c(N)nc(n2)N
InChI	1/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/f/h22-23H2
InChI_3D	1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
AuxInfo	1/1/N:19,15,17,16,14,13,2,1,3,4,21,18,5,9,8,20,7,6,11,10,12,27,28,22,23,25,24,26,29/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2d3;d4;s6;s6;;s5;d13;;d15;;s14d17;s15s17;s16s18;s9;s4d10;d6s9;s10d12;d11s12;s7s20s21;s11;s12;s8;s1;s2;s3;s4;s13;s14;s15;s16;s17;s19;s19;s20;s21;s21;s27;s27;s28;s28;s29;/rC:1.2003,-1.2778,0;.2313,-.9837,0;.7377,.6898,0;3.7258,-3.5156,0;1.6999,.3997,0;1.9893,-4.5223,0;1.9312,-.584,0;;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;5.451,-.9405,0;4.4941,-1.2472,0;4.9146,.7195,0;3.962,.4062,0;5.6612,.0428,0;3.7517,-.5772,0;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;-.9571,.2898,0;1.3154,-1.7644,0;-.1333,-1.3258,0;.6239,1.1767,0;4.1574,-3.2631,0;2.1114,1.6431,0;3.5499,1.645,0;5.8217,-1.276,0;4.3889,-1.736,0;5.0185,1.2086,0;5.9273,.4661,0;6.1244,-.1454,0;3.3585,-.2684,0;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;-1.3218,-.0522,0;
Duplicates	DB08448
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08448.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08448.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08448.sdf