CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04582_p7 (4890)

Formula C₁₇H₁₇N₃O₃

MW 311.34

InChIKey CABMTIJINOIHOD-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

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 0.42

logP 2.2027

PSA 103.14

MR 95.3247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.54063

PM7_Total_Energy_ev -3760.69165

PM7_Electronic_Energy_ev -28425.72653

PM7_Dipole_Debye 7.03442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -2.098

PM7_COSMO_Area_square_ang 313.05

PM7_COSMO_Volue_cubic_ang 360.56

PM7_Electron_Affinity_ev 2.098

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -5.705

PM7_Electronigativity_ev 5.705

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 4.511647490989742

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

SMILES c1ccc2c(c1)cc(c(n2)C3=[NH+]C(C(=O)N3)(C)C(C)C)C(=O)[O-]

Canonical_SMILES CC([C@@]1(C)[NH]=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/h19-20H

InChI_3D 1S/C17H18N3O3/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/h4-9,20H,1-3H3,(H,19,23)(H,21,22)/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:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+NOOO-HHHHHHHHHHHHHHHHH/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;s19;/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;4.9911,-.8908,0;5.939,1.8272,0;7.1066,.5236,0;7.3348,1.5995,0;7.5625,2.9952,0;6.7508,2.4112,0;2.6125,1.5125,0;5.2693,1.0842,0;4.4644,2.4922,0;5.8564,3.6079,0;4.9855,-1.8908,0;5.8599,-.3957,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;7.4791,.8572,0;6.7342,.19,0;7.4402,.1512,0;7.7407,1.8915,0;6.9289,1.3074,0;7.6268,1.1936,0;7.2705,3.4011,0;7.8545,2.5894,0;7.9684,3.2872,0;6.4587,2.8171,0;4.0946,2.8287,0;5.372,.5949,0;

Duplicates DB04582_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p7.sdf

Formula	C₁₇H₁₇N₃O₃
MW	311.34
InChIKey	CABMTIJINOIHOD-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
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	0.42
logP	2.2027
PSA	103.14
MR	95.3247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.54063
PM7_Total_Energy_ev	-3760.69165
PM7_Electronic_Energy_ev	-28425.72653
PM7_Dipole_Debye	7.03442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-2.098
PM7_COSMO_Area_square_ang	313.05
PM7_COSMO_Volue_cubic_ang	360.56
PM7_Electron_Affinity_ev	2.098
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-5.705
PM7_Electronigativity_ev	5.705
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	4.511647490989742
OPENEYE_Name	2-[(4~{R})-4-isopropyl-4-methyl-5-oxo-1~{H}-imidazol-3-ium-2-yl]quinoline-3-carboxylate
SMILES	c1ccc2c(c1)cc(c(n2)C3=[NH+]C(C(=O)N3)(C)C(C)C)C(=O)[O-]
Canonical_SMILES	CC([C@@]1(C)[NH]=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/h19-20H
InChI_3D	1S/C17H18N3O3/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/h4-9,20H,1-3H3,(H,19,23)(H,21,22)/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:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+NOOO-HHHHHHHHHHHHHHHHH/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;s19;/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;4.9911,-.8908,0;5.939,1.8272,0;7.1066,.5236,0;7.3348,1.5995,0;7.5625,2.9952,0;6.7508,2.4112,0;2.6125,1.5125,0;5.2693,1.0842,0;4.4644,2.4922,0;5.8564,3.6079,0;4.9855,-1.8908,0;5.8599,-.3957,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;7.4791,.8572,0;6.7342,.19,0;7.4402,.1512,0;7.7407,1.8915,0;6.9289,1.3074,0;7.6268,1.1936,0;7.2705,3.4011,0;7.8545,2.5894,0;7.9684,3.2872,0;6.4587,2.8171,0;4.0946,2.8287,0;5.372,.5949,0;
Duplicates	DB04582_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04582_p7.sdf