CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00402_p0_t1 (397)

Formula C₁₇H₁₈ClN₆O₃

MW 389.82

InChIKey QCTRMDIJRRVPPY-DFFOJHKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.0107

PSA 97.81

MR 107.28

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.86569

PM7_Total_Energy_ev -4591.5362

PM7_Electronic_Energy_ev -37709.465

PM7_Dipole_Debye 18.53582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev -4.084

PM7_COSMO_Area_square_ang 362.25

PM7_COSMO_Volue_cubic_ang 430.53

PM7_Electron_Affinity_ev 4.084

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 6.55

PM7_Global_Hardness_ev 3.275

PM7_Global_Softness_ev 0.3053435114503817

PM7_Chemical_Potential_ev -7.359

PM7_Electronigativity_ev 7.359

PM7_Back_Donation_Energy_ev -0.81875

PM7_Electrophilicity_ev 8.267920763358779

OPENEYE_Name [6-(5-chloro-2-pyridyl)-7-hydroxy-pyrrolo[3,4-b]pyrazin-5-yl] 4-methylpiperazin-4-ium-1-carboxylate

SMILES c1cc(ncc1Cl)n2c(c3c(c2OC(=O)N4CC[NH+](CC4)C)nccn3)O

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)Oc1c2nccnc2c(n1c1ccc(cn1)Cl)O

InChI 1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,25H,6-9H2,1H3/p+1/fC17H18ClN6O3/h22H/q+1

InChI_3D 1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,25H,6-9H2,1H3/p+1

AuxInfo 1/1/N:17,1,2,3,4,15,16,13,14,5,8,9,6,7,10,11,12,27,18,19,20,23,22,21,25,24,26/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;s1d5;s2;d6;d7;;;;s13;s14;;d3s6;d4s7;s5d9;s9s10s11;s12s13s14;s15s16s17;d12;s10;s11s12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s23;s25;/rC:5.7858,.3686,0;4.7858,.3685,0;;0,-1.0058,0;5.791,-1.3665,0;1.736,0,0;1.736,-1.0071,0;6.2909,-.4945,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;2.3336,-3.0126,0;3.6213,-4.1689,0;1.9714,-4.7049,0;3.9318,-5.1248,0;2.2819,-5.6608,0;4.7495,-6.8001,0;.868,.5079,0;.868,-1.5037,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6426,-3.9637,0;3.2637,-5.8755,0;1.3555,-2.8046,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2909,-.49,0;6.0345,.8024,0;4.5351,.8011,0;-.4337,.2487,0;-.4327,-1.2564,0;6.0435,-1.798,0;3.6378,-3.6692,0;4.1164,-4.0989,0;1.5297,-4.9392,0;1.6643,-4.3103,0;4.3729,-4.8893,0;4.2412,-5.5177,0;2.2625,-6.1605,0;1.7866,-5.7294,0;5.0137,-6.3755,0;4.4853,-7.2246,0;5.174,-7.0642,0;3.0755,-6.3387,0;2.6683,1.6336,0;

Duplicates DB00402_p0_t1;DB00402_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t1.sdf

Formula	C₁₇H₁₈ClN₆O₃
MW	389.82
InChIKey	QCTRMDIJRRVPPY-DFFOJHKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.0107
PSA	97.81
MR	107.28
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.86569
PM7_Total_Energy_ev	-4591.5362
PM7_Electronic_Energy_ev	-37709.465
PM7_Dipole_Debye	18.53582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	-4.084
PM7_COSMO_Area_square_ang	362.25
PM7_COSMO_Volue_cubic_ang	430.53
PM7_Electron_Affinity_ev	4.084
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	6.55
PM7_Global_Hardness_ev	3.275
PM7_Global_Softness_ev	0.3053435114503817
PM7_Chemical_Potential_ev	-7.359
PM7_Electronigativity_ev	7.359
PM7_Back_Donation_Energy_ev	-0.81875
PM7_Electrophilicity_ev	8.267920763358779
OPENEYE_Name	[6-(5-chloro-2-pyridyl)-7-hydroxy-pyrrolo[3,4-b]pyrazin-5-yl] 4-methylpiperazin-4-ium-1-carboxylate
SMILES	c1cc(ncc1Cl)n2c(c3c(c2OC(=O)N4CC[NH+](CC4)C)nccn3)O
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)Oc1c2nccnc2c(n1c1ccc(cn1)Cl)O
InChI	1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,25H,6-9H2,1H3/p+1/fC17H18ClN6O3/h22H/q+1
InChI_3D	1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,25H,6-9H2,1H3/p+1
AuxInfo	1/1/N:17,1,2,3,4,15,16,13,14,5,8,9,6,7,10,11,12,27,18,19,20,23,22,21,25,24,26/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;s1d5;s2;d6;d7;;;;s13;s14;;d3s6;d4s7;s5d9;s9s10s11;s12s13s14;s15s16s17;d12;s10;s11s12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s23;s25;/rC:5.7858,.3686,0;4.7858,.3685,0;;0,-1.0058,0;5.791,-1.3665,0;1.736,0,0;1.736,-1.0071,0;6.2909,-.4945,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;2.3336,-3.0126,0;3.6213,-4.1689,0;1.9714,-4.7049,0;3.9318,-5.1248,0;2.2819,-5.6608,0;4.7495,-6.8001,0;.868,.5079,0;.868,-1.5037,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6426,-3.9637,0;3.2637,-5.8755,0;1.3555,-2.8046,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2909,-.49,0;6.0345,.8024,0;4.5351,.8011,0;-.4337,.2487,0;-.4327,-1.2564,0;6.0435,-1.798,0;3.6378,-3.6692,0;4.1164,-4.0989,0;1.5297,-4.9392,0;1.6643,-4.3103,0;4.3729,-4.8893,0;4.2412,-5.5177,0;2.2625,-6.1605,0;1.7866,-5.7294,0;5.0137,-6.3755,0;4.4853,-7.2246,0;5.174,-7.0642,0;3.0755,-6.3387,0;2.6683,1.6336,0;
Duplicates	DB00402_p0_t1;DB00402_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t1.sdf