CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00402_p7_t0 (398)

Formula C₁₇H₁₈ClN₆O₃

MW 389.82

InChIKey GBBSUAFBMRNDJC-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 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.723

PSA 92.96

MR 107.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.90703

PM7_Total_Energy_ev -4592.41007

PM7_Electronic_Energy_ev -37217.43542

PM7_Dipole_Debye 27.3943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.421

PM7_LUMO_Energy_ev -4.344

PM7_COSMO_Area_square_ang 370.53

PM7_COSMO_Volue_cubic_ang 432.86

PM7_Electron_Affinity_ev 4.344

PM7_Ionization_Energy_ev 11.421

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -7.8825

PM7_Electronigativity_ev 7.8825

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 8.779681538787623

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

SMILES c1cc(ncc1Cl)N2C(=O)c3c(nccn3)C2OC(=O)N4CC[NH+](CC4)C

Canonical_SMILES Clc1ccc(nc1)N1[C@@H](OC(=O)N2CC[N@H+](CC2)C)c2c(C1=O)nccn2

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

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHH/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;s23;/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;.0766,6.5537,0;.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;.295,7.0035,0;-.1418,6.1039,0;-.3732,6.772,0;1.7897,6.2698,0;

Duplicates DB00402_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p7_t0.sdf

Formula	C₁₇H₁₈ClN₆O₃
MW	389.82
InChIKey	GBBSUAFBMRNDJC-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	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.723
PSA	92.96
MR	107.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.90703
PM7_Total_Energy_ev	-4592.41007
PM7_Electronic_Energy_ev	-37217.43542
PM7_Dipole_Debye	27.3943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.421
PM7_LUMO_Energy_ev	-4.344
PM7_COSMO_Area_square_ang	370.53
PM7_COSMO_Volue_cubic_ang	432.86
PM7_Electron_Affinity_ev	4.344
PM7_Ionization_Energy_ev	11.421
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-7.8825
PM7_Electronigativity_ev	7.8825
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	8.779681538787623
OPENEYE_Name	[(7~{S})-6-(5-chloro-2-pyridyl)-5-oxo-7~{H}-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazin-4-ium-1-carboxylate
SMILES	c1cc(ncc1Cl)N2C(=O)c3c(nccn3)C2OC(=O)N4CC[NH+](CC4)C
Canonical_SMILES	Clc1ccc(nc1)N1[C@@H](OC(=O)N2CC[N@H+](CC2)C)c2c(C1=O)nccn2
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/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/h2-5,10,16H,6-9H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHH/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;s23;/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;.0766,6.5537,0;.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;.295,7.0035,0;-.1418,6.1039,0;-.3732,6.772,0;1.7897,6.2698,0;
Duplicates	DB00402_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00402_p7_t0.sdf