CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00402_p0_t0 (396)

Formula C₁₇H₁₇ClN₆O₃

MW 388.81

InChIKey GBBSUAFBMRNDJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.5088

PSA 91.76

MR 106.956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.59107

PM7_Total_Energy_ev -4585.54332

PM7_Electronic_Energy_ev -36564.22419

PM7_Dipole_Debye 6.41975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.582

PM7_COSMO_Area_square_ang 372.66

PM7_COSMO_Volue_cubic_ang 424.18

PM7_Electron_Affinity_ev 1.582

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -5.353

PM7_Electronigativity_ev 5.353

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.799338239193848

OPENEYE_Name [(7~{S})-6-(5-chloro-2-pyridyl)-5-oxo-7~{H}-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

SMILES c1cc(ncc1Cl)N2C(=O)c3c(nccn3)C2OC(=O)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(cn1)Cl

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/h2-5,10,16H,6-9H2,1H3

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/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,14,15,12,13,5,6,9,7,8,10,16,11,27,18,19,20,23,22,21,24,25,26/E:(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;;s7;s2;s7;;;;s12;s13;s8;;s3d7;s4d8;s5d9;s9s10s16;s11s12s13;s14s15s17;d10;d11;s11s16;s6;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;/rC:5.7859,-.3697,0;4.7859,-.3697,0;;0,1.0058,0;5.7909,1.3654,0;6.2909,.4934,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;2.6938,-.3126,0;2.875,3.0393,0;3.0584,4.7603,0;1.4736,4.0548,0;2.6497,5.6785,0;1.0648,4.973,0;2.6938,1.3168,0;1.2442,6.703,0;.868,-.4979,0;.868,1.5137,0;4.7858,1.3742,0;3.2858,.5022,0;2.4683,3.9529,0;1.6509,5.7894,0;3.0028,-1.2637,0;3.8695,2.9347,0;2.2871,2.2304,0;7.2909,.4891,0;6.0347,-.8034,0;4.5353,-.8024,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0434,1.797,0;3.4051,4.3999,0;3.4732,5.0394,0;.9885,3.9334,0;1.5093,3.5561,0;3.1351,5.7985,0;2.6168,6.1774,0;.7161,5.3314,0;.6508,4.6927,0;3.1268,1.5668,0;1.701,6.9063,0;.7874,6.4997,0;1.0409,7.1598,0;

Duplicates DB00402_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t0.sdf

Formula	C₁₇H₁₇ClN₆O₃
MW	388.81
InChIKey	GBBSUAFBMRNDJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.5088
PSA	91.76
MR	106.956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.59107
PM7_Total_Energy_ev	-4585.54332
PM7_Electronic_Energy_ev	-36564.22419
PM7_Dipole_Debye	6.41975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.582
PM7_COSMO_Area_square_ang	372.66
PM7_COSMO_Volue_cubic_ang	424.18
PM7_Electron_Affinity_ev	1.582
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-5.353
PM7_Electronigativity_ev	5.353
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.799338239193848
OPENEYE_Name	[(7~{S})-6-(5-chloro-2-pyridyl)-5-oxo-7~{H}-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILES	c1cc(ncc1Cl)N2C(=O)c3c(nccn3)C2OC(=O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(cn1)Cl
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/h2-5,10,16H,6-9H2,1H3
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/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,14,15,12,13,5,6,9,7,8,10,16,11,27,18,19,20,23,22,21,24,25,26/E:(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;;s7;s2;s7;;;;s12;s13;s8;;s3d7;s4d8;s5d9;s9s10s16;s11s12s13;s14s15s17;d10;d11;s11s16;s6;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;/rC:5.7859,-.3697,0;4.7859,-.3697,0;;0,1.0058,0;5.7909,1.3654,0;6.2909,.4934,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;2.6938,-.3126,0;2.875,3.0393,0;3.0584,4.7603,0;1.4736,4.0548,0;2.6497,5.6785,0;1.0648,4.973,0;2.6938,1.3168,0;1.2442,6.703,0;.868,-.4979,0;.868,1.5137,0;4.7858,1.3742,0;3.2858,.5022,0;2.4683,3.9529,0;1.6509,5.7894,0;3.0028,-1.2637,0;3.8695,2.9347,0;2.2871,2.2304,0;7.2909,.4891,0;6.0347,-.8034,0;4.5353,-.8024,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0434,1.797,0;3.4051,4.3999,0;3.4732,5.0394,0;.9885,3.9334,0;1.5093,3.5561,0;3.1351,5.7985,0;2.6168,6.1774,0;.7161,5.3314,0;.6508,4.6927,0;3.1268,1.5668,0;1.701,6.9063,0;.7874,6.4997,0;1.0409,7.1598,0;
Duplicates	DB00402_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p0_t0.sdf