CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07148_t0 (6528)

Formula C₁₉H₁₇ClFN₃O₃

MW 389.81

InChIKey HPAFVLDARQIHPU-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.743

PSA 64.43

MR 102.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.42845

PM7_Total_Energy_ev -4738.59696

PM7_Electronic_Energy_ev -35172.63174

PM7_Dipole_Debye 6.87597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 382.74

PM7_COSMO_Volue_cubic_ang 432.35

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.2959357180570223

OPENEYE_Name (6~{S})-1-chloro-3-[(4-fluorophenyl)methoxy]-6-(pyrrolidine-1-carbonyl)-6~{H}-pyrrolo[1,2-a]pyrazin-4-one

SMILES c1cc(ccc1COc2c(=O)n3c(c(n2)Cl)C=CC3C(=O)N4CCCC4)F

Canonical_SMILES Fc1ccc(cc1)COc1nc(Cl)c2n(c1=O)[C@@H](C=C2)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/h3-8,15H,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/h3-8,15H,1-2,9-11H2/t15-/m0/s1

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:44cCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s11;;;s14;s14;s15;s8s13;s5;s10d11;s9s12s18;s13s16s17;d12;d13;s11s19;s6;s10;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/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;1.9822,1.9098,0;3.0694,4.2618,0;3.8804,3.6743,0;2.2628,3.6708,0;3.5746,2.7206,0;2.6938,.311,0;-1.732,-.005,0;0,-1.0058,0;1.736,0,0;2.57,2.7187,0;.868,1.5079,0;.9876,2.0144,0;-.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;3.4031,4.6342,0;2.7336,4.6323,0;4.3378,3.4723,0;4.1295,4.1079,0;2.0119,4.1033,0;1.806,3.4674,0;3.5236,2.2232,0;4.064,2.6182,0;3.1268,.561,0;-1.9833,.4272,0;-1.4808,-.4373,0;

Duplicates DB07148_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t0.sdf

Formula	C₁₉H₁₇ClFN₃O₃
MW	389.81
InChIKey	HPAFVLDARQIHPU-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.743
PSA	64.43
MR	102.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.42845
PM7_Total_Energy_ev	-4738.59696
PM7_Electronic_Energy_ev	-35172.63174
PM7_Dipole_Debye	6.87597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	382.74
PM7_COSMO_Volue_cubic_ang	432.35
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.2959357180570223
OPENEYE_Name	(6~{S})-1-chloro-3-[(4-fluorophenyl)methoxy]-6-(pyrrolidine-1-carbonyl)-6~{H}-pyrrolo[1,2-a]pyrazin-4-one
SMILES	c1cc(ccc1COc2c(=O)n3c(c(n2)Cl)C=CC3C(=O)N4CCCC4)F
Canonical_SMILES	Fc1ccc(cc1)COc1nc(Cl)c2n(c1=O)[C@@H](C=C2)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/h3-8,15H,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/h3-8,15H,1-2,9-11H2/t15-/m0/s1
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:44cCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s11;;;s14;s14;s15;s8s13;s5;s10d11;s9s12s18;s13s16s17;d12;d13;s11s19;s6;s10;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/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;1.9822,1.9098,0;3.0694,4.2618,0;3.8804,3.6743,0;2.2628,3.6708,0;3.5746,2.7206,0;2.6938,.311,0;-1.732,-.005,0;0,-1.0058,0;1.736,0,0;2.57,2.7187,0;.868,1.5079,0;.9876,2.0144,0;-.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;3.4031,4.6342,0;2.7336,4.6323,0;4.3378,3.4723,0;4.1295,4.1079,0;2.0119,4.1033,0;1.806,3.4674,0;3.5236,2.2232,0;4.064,2.6182,0;3.1268,.561,0;-1.9833,.4272,0;-1.4808,-.4373,0;
Duplicates	DB07148_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07148_t0.sdf