CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07125_p7 (6497)

Formula C₁₇H₁₈N₄O₃

MW 326.35

InChIKey KKZYGUVAFJCULH-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.5645

PSA 102.65

MR 91.2335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.17071

PM7_Total_Energy_ev -3957.67628

PM7_Electronic_Energy_ev -29303.46842

PM7_Dipole_Debye 32.71202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.31

PM7_LUMO_Energy_ev -2.705

PM7_COSMO_Area_square_ang 344.92

PM7_COSMO_Volue_cubic_ang 388.41

PM7_Electron_Affinity_ev 2.705

PM7_Ionization_Energy_ev 7.31

PM7_Energy_Gap_ev 4.605

PM7_Global_Hardness_ev 2.3025

PM7_Global_Softness_ev 0.43431053203040176

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.575625

PM7_Electrophilicity_ev 5.445180510314875

OPENEYE_Name 4-[6-[[(1~{R})-1-(hydroxymethyl)propyl]amino]imidazo[1,2-b]pyridazin-1-ium-3-yl]benzoate

SMILES c1cc(ccc1c2c[nH+]c3n2nc(cc3)NC(CC)CO)C(=O)[O-]

Canonical_SMILES CC[C@@H](Nc1ccc2n(n1)c(c[nH]2)c1ccc(cc1)C(=O)O)CO

InChI 1/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/f/h18-19H

InChI_3D 1S/C17H19N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,18,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,11,10,5,16,6,7,17,8,12,9,13,18,21,19,20,24,22,23/E:(3,4)(5,6)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCN+NNNOO-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;s7;;s14;;s15s16;s5d9;d12;s8s9s19;s12s17;d13;s13;s16;s1;s2;s3;s4;s5;s10;s11;s14;s14;s14;s15;s15;s16;s16;s17;s21;s24;s18;/rC:3.9815,-2.4746,0;2.3314,-3.0107,0;4.2921,-3.4306,0;2.642,-3.9667,0;3.2858,-.5036,0;3.0028,-2.2695,0;3.6239,-4.1815,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;3.9329,-5.1326,0;-2.8639,-2.5098,0;-1.8639,-2.5084,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2637,-5.8757,0;4.911,-5.3405,0;-.8611,-4.507,0;4.3156,-2.1026,0;1.8425,-2.906,0;4.7815,-3.5332,0;2.3063,-4.3372,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-2.8632,-3.0098,0;-2.8646,-2.0098,0;-3.3639,-2.5105,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;-.4278,-4.7564,0;2.8483,.7865,0;

Duplicates DB07125_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07125_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07125_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07125_p7.sdf

Formula	C₁₇H₁₈N₄O₃
MW	326.35
InChIKey	KKZYGUVAFJCULH-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.5645
PSA	102.65
MR	91.2335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.17071
PM7_Total_Energy_ev	-3957.67628
PM7_Electronic_Energy_ev	-29303.46842
PM7_Dipole_Debye	32.71202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.31
PM7_LUMO_Energy_ev	-2.705
PM7_COSMO_Area_square_ang	344.92
PM7_COSMO_Volue_cubic_ang	388.41
PM7_Electron_Affinity_ev	2.705
PM7_Ionization_Energy_ev	7.31
PM7_Energy_Gap_ev	4.605
PM7_Global_Hardness_ev	2.3025
PM7_Global_Softness_ev	0.43431053203040176
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.575625
PM7_Electrophilicity_ev	5.445180510314875
OPENEYE_Name	4-[6-[[(1~{R})-1-(hydroxymethyl)propyl]amino]imidazo[1,2-b]pyridazin-1-ium-3-yl]benzoate
SMILES	c1cc(ccc1c2c[nH+]c3n2nc(cc3)NC(CC)CO)C(=O)[O-]
Canonical_SMILES	CC[C@@H](Nc1ccc2n(n1)c(c[nH]2)c1ccc(cc1)C(=O)O)CO
InChI	1/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/f/h18-19H
InChI_3D	1S/C17H19N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,18,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,11,10,5,16,6,7,17,8,12,9,13,18,21,19,20,24,22,23/E:(3,4)(5,6)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCN+NNNOO-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;s7;;s14;;s15s16;s5d9;d12;s8s9s19;s12s17;d13;s13;s16;s1;s2;s3;s4;s5;s10;s11;s14;s14;s14;s15;s15;s16;s16;s17;s21;s24;s18;/rC:3.9815,-2.4746,0;2.3314,-3.0107,0;4.2921,-3.4306,0;2.642,-3.9667,0;3.2858,-.5036,0;3.0028,-2.2695,0;3.6239,-4.1815,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;3.9329,-5.1326,0;-2.8639,-2.5098,0;-1.8639,-2.5084,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2637,-5.8757,0;4.911,-5.3405,0;-.8611,-4.507,0;4.3156,-2.1026,0;1.8425,-2.906,0;4.7815,-3.5332,0;2.3063,-4.3372,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-2.8632,-3.0098,0;-2.8646,-2.0098,0;-3.3639,-2.5105,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;-.4278,-4.7564,0;2.8483,.7865,0;
Duplicates	DB07125_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07125_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07125_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07125_p7.sdf