CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04582_p0 (4889)

Formula C₁₇H₁₇N₃O₃

MW 311.34

InChIKey CABMTIJINOIHOD-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.9885

PSA 91.65

MR 94.362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.36233

PM7_Total_Energy_ev -3761.51271

PM7_Electronic_Energy_ev -28404.35901

PM7_Dipole_Debye 4.82883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev -1.832

PM7_COSMO_Area_square_ang 314.93

PM7_COSMO_Volue_cubic_ang 365.78

PM7_Electron_Affinity_ev 1.832

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.7715

PM7_Electronigativity_ev 5.7715

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 4.227720808478233

OPENEYE_Name 2-[(4~{R})-4-isopropyl-4-methyl-5-oxo-1~{H}-imidazol-2-yl]quinoline-3-carboxylic acid

SMILES c1ccc2c(c1)cc(c(n2)C3=NC(C(=O)N3)(C)C(C)C)C(=O)O

Canonical_SMILES CC([C@@]1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C

InChI 1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/f/h19,21H

InChI_3D 1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1

AuxInfo 1/1/N:15,16,14,1,2,3,4,5,17,6,7,8,9,10,12,11,13,18,20,19,22,23,21/E:(1,2)(21,22)/F:15,16,14,1,2,3,4,5,17,6,7,8,9,10,12,11,13,18,20,19,23,22,21/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;s9;;s7;s11;s13;;;s13s15s16;s8d9;d10s13;s10s11;d11;d12;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;5.4448,2.6965,0;4.3437,-.5122,0;5.939,1.8272,0;6.7508,2.4112,0;6.3617,-.1436,0;7.7738,-.2213,0;7.1066,.5236,0;2.6125,1.5125,0;5.2693,1.0842,0;4.4644,2.4922,0;5.8564,3.6079,0;5.2125,-.017,0;4.3381,-1.5121,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;6.4587,2.8171,0;7.0428,2.0053,0;7.1566,2.7032,0;6.0281,.2289,0;6.6953,-.516,0;5.9893,-.4772,0;7.4014,-.5549,0;8.1462,.1123,0;8.1074,-.5937,0;7.4791,.8572,0;4.0946,2.8287,0;4.7697,-1.7646,0;

Duplicates DB04582_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p0.sdf

Formula	C₁₇H₁₇N₃O₃
MW	311.34
InChIKey	CABMTIJINOIHOD-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.9885
PSA	91.65
MR	94.362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.36233
PM7_Total_Energy_ev	-3761.51271
PM7_Electronic_Energy_ev	-28404.35901
PM7_Dipole_Debye	4.82883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	-1.832
PM7_COSMO_Area_square_ang	314.93
PM7_COSMO_Volue_cubic_ang	365.78
PM7_Electron_Affinity_ev	1.832
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.7715
PM7_Electronigativity_ev	5.7715
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	4.227720808478233
OPENEYE_Name	2-[(4~{R})-4-isopropyl-4-methyl-5-oxo-1~{H}-imidazol-2-yl]quinoline-3-carboxylic acid
SMILES	c1ccc2c(c1)cc(c(n2)C3=NC(C(=O)N3)(C)C(C)C)C(=O)O
Canonical_SMILES	CC([C@@]1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C
InChI	1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/f/h19,21H
InChI_3D	1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1
AuxInfo	1/1/N:15,16,14,1,2,3,4,5,17,6,7,8,9,10,12,11,13,18,20,19,22,23,21/E:(1,2)(21,22)/F:15,16,14,1,2,3,4,5,17,6,7,8,9,10,12,11,13,18,20,19,23,22,21/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;s9;;s7;s11;s13;;;s13s15s16;s8d9;d10s13;s10s11;d11;d12;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;5.4448,2.6965,0;4.3437,-.5122,0;5.939,1.8272,0;6.7508,2.4112,0;6.3617,-.1436,0;7.7738,-.2213,0;7.1066,.5236,0;2.6125,1.5125,0;5.2693,1.0842,0;4.4644,2.4922,0;5.8564,3.6079,0;5.2125,-.017,0;4.3381,-1.5121,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;6.4587,2.8171,0;7.0428,2.0053,0;7.1566,2.7032,0;6.0281,.2289,0;6.6953,-.516,0;5.9893,-.4772,0;7.4014,-.5549,0;8.1462,.1123,0;8.1074,-.5937,0;7.4791,.8572,0;4.0946,2.8287,0;4.7697,-1.7646,0;
Duplicates	DB04582_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p0.sdf