CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08568_p0_t1 (8178)

Formula C₂₂H₂₃N₄O

MW 359.45

InChIKey BPNUQXPIQBZCMR-NYSJMXLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.1653

PSA 78.44

MR 108.849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.11682

PM7_Total_Energy_ev -4044.18616

PM7_Electronic_Energy_ev -32946.02516

PM7_Dipole_Debye 19.38807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.408

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 399.84

PM7_COSMO_Volue_cubic_ang 445.29

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 10.408

PM7_Energy_Gap_ev 6.706

PM7_Global_Hardness_ev 3.353

PM7_Global_Softness_ev 0.29824038174768863

PM7_Chemical_Potential_ev -7.055

PM7_Electronigativity_ev 7.055

PM7_Back_Donation_Energy_ev -0.83825

PM7_Electrophilicity_ev 7.422162988368625

OPENEYE_Name [(1~{S})-1-benzyl-2-[[5-(3-methyl-2~{H}-indazol-5-yl)-3-pyridyl]oxy]ethyl]ammonium

SMILES c1ccc(cc1)CC(COc2cc(cnc2)c3ccc4c(c3)c([nH]n4)C)[NH3+]

Canonical_SMILES Cc1[nH]nc2c1cc(cc2)c1cncc(c1)OC[C@H](Cc1ccccc1)[NH3+]

InChI 1/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/p+1/fC22H23N4O/h23,25H/q+1

InChI_3D 1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/p+1/t19-/m0/s1

AuxInfo 1/1/N:19,1,2,3,5,6,4,7,20,9,8,10,11,21,18,15,13,14,22,17,12,16,26,23,25,24,27/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s8;s4d8;d9s10s13;d5s6;s7s12;s9d11;d12;s18;s15;;s20s21;d10s11;d16;s18s24;s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;s26;/rC:3.4938,-5.989,0;2.6314,-6.4952,0;3.4924,-4.989,0;0,1.0058,0;1.7587,-5.9964,0;2.6197,-4.4901,0;.868,1.5137,0;.868,-.4979,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;1.736,-.0013,0;;-.8653,-.5012,0;1.7484,-4.9913,0;1.736,1.0058,0;-1.7285,-2.0062,0;2.6938,-.3126,0;3.0028,-1.2637,0;.8803,-4.495,0;-.8561,-3.5025,0;.0121,-3.9988,0;-2.6093,-.501,0;2.6938,1.3168,0;3.2858,.5022,0;-.4842,-4.8669,0;-1.7242,-3.0062,0;3.9279,-6.2371,0;2.6343,-6.9952,0;3.9247,-4.7377,0;-.4337,1.2545,0;1.3275,-6.2495,0;2.6191,-3.9901,0;.868,2.0137,0;.8677,-.9979,0;-.4316,-1.75,0;-1.7372,.4989,0;-3.032,-1.7586,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;.6321,-4.9291,0;1.1284,-4.0609,0;-1.1042,-3.9366,0;-.6079,-3.0684,0;.2602,-3.5647,0;3.7858,.5022,0;-.0501,-5.1151,0;-.9182,-4.6188,0;-.7323,-5.301,0;

Duplicates DB08568_p0_t1;DB08568_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t1.sdf

Formula	C₂₂H₂₃N₄O
MW	359.45
InChIKey	BPNUQXPIQBZCMR-NYSJMXLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.1653
PSA	78.44
MR	108.849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.11682
PM7_Total_Energy_ev	-4044.18616
PM7_Electronic_Energy_ev	-32946.02516
PM7_Dipole_Debye	19.38807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.408
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	399.84
PM7_COSMO_Volue_cubic_ang	445.29
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	10.408
PM7_Energy_Gap_ev	6.706
PM7_Global_Hardness_ev	3.353
PM7_Global_Softness_ev	0.29824038174768863
PM7_Chemical_Potential_ev	-7.055
PM7_Electronigativity_ev	7.055
PM7_Back_Donation_Energy_ev	-0.83825
PM7_Electrophilicity_ev	7.422162988368625
OPENEYE_Name	[(1~{S})-1-benzyl-2-[[5-(3-methyl-2~{H}-indazol-5-yl)-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1ccc(cc1)CC(COc2cc(cnc2)c3ccc4c(c3)c([nH]n4)C)[NH3+]
Canonical_SMILES	Cc1[nH]nc2c1cc(cc2)c1cncc(c1)OC[C@H](Cc1ccccc1)[NH3+]
InChI	1/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/p+1/fC22H23N4O/h23,25H/q+1
InChI_3D	1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/p+1/t19-/m0/s1
AuxInfo	1/1/N:19,1,2,3,5,6,4,7,20,9,8,10,11,21,18,15,13,14,22,17,12,16,26,23,25,24,27/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s8;s4d8;d9s10s13;d5s6;s7s12;s9d11;d12;s18;s15;;s20s21;d10s11;d16;s18s24;s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;s26;/rC:3.4938,-5.989,0;2.6314,-6.4952,0;3.4924,-4.989,0;0,1.0058,0;1.7587,-5.9964,0;2.6197,-4.4901,0;.868,1.5137,0;.868,-.4979,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;1.736,-.0013,0;;-.8653,-.5012,0;1.7484,-4.9913,0;1.736,1.0058,0;-1.7285,-2.0062,0;2.6938,-.3126,0;3.0028,-1.2637,0;.8803,-4.495,0;-.8561,-3.5025,0;.0121,-3.9988,0;-2.6093,-.501,0;2.6938,1.3168,0;3.2858,.5022,0;-.4842,-4.8669,0;-1.7242,-3.0062,0;3.9279,-6.2371,0;2.6343,-6.9952,0;3.9247,-4.7377,0;-.4337,1.2545,0;1.3275,-6.2495,0;2.6191,-3.9901,0;.868,2.0137,0;.8677,-.9979,0;-.4316,-1.75,0;-1.7372,.4989,0;-3.032,-1.7586,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;.6321,-4.9291,0;1.1284,-4.0609,0;-1.1042,-3.9366,0;-.6079,-3.0684,0;.2602,-3.5647,0;3.7858,.5022,0;-.0501,-5.1151,0;-.9182,-4.6188,0;-.7323,-5.301,0;
Duplicates	DB08568_p0_t1;DB08568_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t1.sdf