CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06530 (5903)

Formula C₁₇H₂₂N₄O₂

MW 314.39

InChIKey BXNMTOQRYBFHNZ-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.0553

PSA 86.19

MR 91.9862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.34935

PM7_Total_Energy_ev -3719.99669

PM7_Electronic_Energy_ev -29823.80728

PM7_Dipole_Debye 7.57368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.945

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 332.31

PM7_COSMO_Volue_cubic_ang 378.41

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 7.945

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.042

PM7_Electronigativity_ev 4.042

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.0929751473225724

OPENEYE_Name 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-propan-2-ol

SMILES c1ccc2c(c1)c3c(c(n2)N)nc(n3CC(C)(C)O)COCC

Canonical_SMILES CCOCc1nc2c(n1CC(O)(C)C)c1ccccc1nc2N

InChI 1/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)

AuxInfo 1/1/N:11,12,13,16,1,2,3,4,14,15,5,6,10,7,8,9,17,21,18,19,20,22,23/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;;;;s10;;s11;s12s13s15;s6d9;s7d10;s8s10s15;s9;s17;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;5.8281,6.0576,0;2.2257,4.6549,0;.8137,4.7334,0;4.3198,3.4643,0;2.1472,3.2429,0;5.3253,5.1932,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;.7352,3.3214,0;4.8225,4.3287,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.3959,6.309,0;6.2603,5.8062,0;6.0795,6.4898,0;1.8924,5.0275,0;2.5591,4.2823,0;2.5984,4.9883,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;3.8876,3.7157,0;4.752,3.2129,0;1.7746,2.9095,0;2.5199,3.5763,0;5.7575,4.9418,0;4.8931,5.4445,0;4.7739,-.2474,0;4.3412,-.9975,0;.2602,3.4774,0;

Duplicates DB06530

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06530.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06530.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06530.sdf

Formula	C₁₇H₂₂N₄O₂
MW	314.39
InChIKey	BXNMTOQRYBFHNZ-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.0553
PSA	86.19
MR	91.9862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.34935
PM7_Total_Energy_ev	-3719.99669
PM7_Electronic_Energy_ev	-29823.80728
PM7_Dipole_Debye	7.57368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.945
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	332.31
PM7_COSMO_Volue_cubic_ang	378.41
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	7.945
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.042
PM7_Electronigativity_ev	4.042
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.0929751473225724
OPENEYE_Name	1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-propan-2-ol
SMILES	c1ccc2c(c1)c3c(c(n2)N)nc(n3CC(C)(C)O)COCC
Canonical_SMILES	CCOCc1nc2c(n1CC(O)(C)C)c1ccccc1nc2N
InChI	1/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
AuxInfo	1/1/N:11,12,13,16,1,2,3,4,14,15,5,6,10,7,8,9,17,21,18,19,20,22,23/E:(2,3)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;;;;s10;;s11;s12s13s15;s6d9;s7d10;s8s10s15;s9;s17;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;5.8281,6.0576,0;2.2257,4.6549,0;.8137,4.7334,0;4.3198,3.4643,0;2.1472,3.2429,0;5.3253,5.1932,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;.7352,3.3214,0;4.8225,4.3287,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.3959,6.309,0;6.2603,5.8062,0;6.0795,6.4898,0;1.8924,5.0275,0;2.5591,4.2823,0;2.5984,4.9883,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;3.8876,3.7157,0;4.752,3.2129,0;1.7746,2.9095,0;2.5199,3.5763,0;5.7575,4.9418,0;4.8931,5.4445,0;4.7739,-.2474,0;4.3412,-.9975,0;.2602,3.4774,0;
Duplicates	DB06530
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06530.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06530.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06530.sdf