CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07148_t1 (6529)

Formula C₁₉H₁₇ClFN₃O₃

MW 389.81

InChIKey YSOBJVNDHRDDRI-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.5853

PSA 67.07

MR 102.475

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.16767

PM7_Total_Energy_ev -4738.57736

PM7_Electronic_Energy_ev -35204.38686

PM7_Dipole_Debye 6.82425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 379.97

PM7_COSMO_Volue_cubic_ang 422.49

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 3.0636677885243757

OPENEYE_Name [1-chloro-3-[(4-fluorophenyl)methoxy]-4-hydroxy-pyrrolo[1,2-a]pyrazin-6-yl]-pyrrolidin-1-yl-methanone

SMILES c1cc(ccc1COc2c(n3c(ccc3C(=O)N4CCCC4)c(n2)Cl)O)F

Canonical_SMILES Fc1ccc(cc1)COc1nc(Cl)c2n(c1O)c(cc2)C(=O)N1CCCC1

InChI 1/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,26H,1-2,9-11H2

InChI_3D 1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,26H,1-2,9-11H2

AuxInfo 1/0/N:14,15,1,2,3,4,7,8,16,17,19,5,6,9,18,10,11,13,12,27,26,20,22,21,24,23,25/E:(1,2)(3,4)(5,6)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s9;;d11;;;s14;s14;s15;d8s13;s5;d10s11;s9s12s18;s13s16s17;s12;d13;s11s19;s6;s10;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s23;/rC:-2.5908,-1.5076,0;-3.4627,-.0076,0;-3.4599,-2.0127,0;-4.3317,-.5127,0;-2.5966,-.5076,0;-4.3347,-1.5178,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;3.0029,1.262,0;5.3846,2.2826,0;5.5942,1.3033,0;4.3897,2.383,0;4.7288,.7991,0;2.6938,.311,0;-1.732,-.005,0;0,-1.0058,0;1.736,0,0;3.981,1.4699,0;.868,1.5079,0;2.3337,2.0052,0;-.8675,.4975,0;-5.1993,-2.0203,0;.8674,-2.5037,0;-2.1567,-1.7557,0;-3.4634,.4924,0;-3.4569,-2.5127,0;-4.7647,-.2627,0;2.8483,-1.7939,0;3.7858,-.5036,0;5.8817,2.336,0;5.3829,2.7826,0;5.799,.8472,0;6.0694,1.4589,0;4.4926,2.8723,0;3.9141,2.5375,0;4.3581,.4636,0;5.024,.3956,0;-1.9833,.4272,0;-1.4808,-.4373,0;.435,1.7579,0;

Duplicates DB07148_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t1.sdf

Formula	C₁₉H₁₇ClFN₃O₃
MW	389.81
InChIKey	YSOBJVNDHRDDRI-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.5853
PSA	67.07
MR	102.475
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.16767
PM7_Total_Energy_ev	-4738.57736
PM7_Electronic_Energy_ev	-35204.38686
PM7_Dipole_Debye	6.82425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	379.97
PM7_COSMO_Volue_cubic_ang	422.49
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	3.0636677885243757
OPENEYE_Name	[1-chloro-3-[(4-fluorophenyl)methoxy]-4-hydroxy-pyrrolo[1,2-a]pyrazin-6-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(ccc1COc2c(n3c(ccc3C(=O)N4CCCC4)c(n2)Cl)O)F
Canonical_SMILES	Fc1ccc(cc1)COc1nc(Cl)c2n(c1O)c(cc2)C(=O)N1CCCC1
InChI	1/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,26H,1-2,9-11H2
InChI_3D	1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,26H,1-2,9-11H2
AuxInfo	1/0/N:14,15,1,2,3,4,7,8,16,17,19,5,6,9,18,10,11,13,12,27,26,20,22,21,24,23,25/E:(1,2)(3,4)(5,6)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s9;;d11;;;s14;s14;s15;d8s13;s5;d10s11;s9s12s18;s13s16s17;s12;d13;s11s19;s6;s10;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s23;/rC:-2.5908,-1.5076,0;-3.4627,-.0076,0;-3.4599,-2.0127,0;-4.3317,-.5127,0;-2.5966,-.5076,0;-4.3347,-1.5178,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;3.0029,1.262,0;5.3846,2.2826,0;5.5942,1.3033,0;4.3897,2.383,0;4.7288,.7991,0;2.6938,.311,0;-1.732,-.005,0;0,-1.0058,0;1.736,0,0;3.981,1.4699,0;.868,1.5079,0;2.3337,2.0052,0;-.8675,.4975,0;-5.1993,-2.0203,0;.8674,-2.5037,0;-2.1567,-1.7557,0;-3.4634,.4924,0;-3.4569,-2.5127,0;-4.7647,-.2627,0;2.8483,-1.7939,0;3.7858,-.5036,0;5.8817,2.336,0;5.3829,2.7826,0;5.799,.8472,0;6.0694,1.4589,0;4.4926,2.8723,0;3.9141,2.5375,0;4.3581,.4636,0;5.024,.3956,0;-1.9833,.4272,0;-1.4808,-.4373,0;.435,1.7579,0;
Duplicates	DB07148_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t1.sdf