CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00724 (808)

Formula C₁₄H₁₆N₄

MW 240.31

InChIKey DOUYETYNHWVLEO-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.4039

PSA 56.73

MR 75.1214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.52716

PM7_Total_Energy_ev -2680.03892

PM7_Electronic_Energy_ev -19025.52666

PM7_Dipole_Debye 4.77193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 265.92

PM7_COSMO_Volue_cubic_ang 296.82

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 2.4053216771947916

OPENEYE_Name 1-isobutylimidazo[4,5-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(c(n2)N)ncn3CC(C)C

Canonical_SMILES CC(Cn1cnc2c1c1ccccc1nc2N)C

InChI 1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)/f/h15H2

InChI_3D 1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)

AuxInfo 1/1/N:11,12,1,2,3,4,13,5,14,6,7,8,9,10,18,15,16,17/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s6d8;s8;;;;s11s12s13;d5s8;s7d10;s5s9s13;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;2.2257,4.6549,0;.8137,4.7334,0;2.1472,3.2429,0;1.4805,3.9881,0;4.224,1.6775,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.0684,3.0321,0;2.5591,4.2823,0;1.8924,5.0275,0;2.5984,4.9883,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;2.5199,3.5763,0;1.7746,2.9095,0;1.1078,3.6548,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates DB00724

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00724.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00724.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00724.sdf

Formula	C₁₄H₁₆N₄
MW	240.31
InChIKey	DOUYETYNHWVLEO-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.4039
PSA	56.73
MR	75.1214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.52716
PM7_Total_Energy_ev	-2680.03892
PM7_Electronic_Energy_ev	-19025.52666
PM7_Dipole_Debye	4.77193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	265.92
PM7_COSMO_Volue_cubic_ang	296.82
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	2.4053216771947916
OPENEYE_Name	1-isobutylimidazo[4,5-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(c(n2)N)ncn3CC(C)C
Canonical_SMILES	CC(Cn1cnc2c1c1ccccc1nc2N)C
InChI	1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)/f/h15H2
InChI_3D	1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
AuxInfo	1/1/N:11,12,1,2,3,4,13,5,14,6,7,8,9,10,18,15,16,17/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s6d8;s8;;;;s11s12s13;d5s8;s7d10;s5s9s13;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;2.2257,4.6549,0;.8137,4.7334,0;2.1472,3.2429,0;1.4805,3.9881,0;4.224,1.6775,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.0684,3.0321,0;2.5591,4.2823,0;1.8924,5.0275,0;2.5984,4.9883,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;2.5199,3.5763,0;1.7746,2.9095,0;1.1078,3.6548,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	DB00724
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00724.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00724.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00724.sdf