CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05327 (5399)

Formula C₁₇H₁₁BrFN₃O₄

MW 420.2

InChIKey QCVNMNYRNIMDKV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.5808

PSA 88.48

MR 97.0442

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.64096

PM7_Total_Energy_ev -4663.90171

PM7_Electronic_Energy_ev -34513.78175

PM7_Dipole_Debye 2.69049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 336.05

PM7_COSMO_Volue_cubic_ang 396.01

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -5.4825

PM7_Electronigativity_ev 5.4825

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 3.4545231869900013

OPENEYE_Name (3~{R})-2'-[(4-bromo-2-fluoro-phenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

SMILES c1cc2n(c1)C3(C(=O)NC(=O)C3)C(=O)N(C2=O)Cc4ccc(cc4F)Br

Canonical_SMILES O=C1NC(=O)[C@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1n2ccc1

InChI 1/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/f/h20H

InChI_3D 1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1

AuxInfo 1/1/N:1,4,2,3,6,5,15,17,7,9,8,10,12,11,13,14,16,26,25,19,20,18,22,21,23,24/F:m/rA:37cCCCCCCCCCCCCCCCCCNNNOOOOFBrHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s5d7;s3d5;d4;s10;;;;s12;s13s14s15;s7;s6s10s16;s12s13;s11s14s17;d11;d12;d13;d14;s8;s9;s1;s2;s3;s4;s5;s6;s15;s15;s17;s17;s19;/rC:1.2024,-5.0827,0;-.8675,.4975,0;-.8675,1.5027,0;1.6092,-4.1691,0;.8675,1.5027,0;.2079,-4.9781,0;;.8675,.4975,0;0,2.0104,0;.866,-3.5,0;.866,-2.5,0;-1.9487,-4.7024,0;-1.7796,-3.0933,0;-.866,-2.5,0;-.9706,-4.4945,0;-.866,-3.5,0;0,-1,0;0,-4,0;-2.4487,-3.8364,0;0,-2,0;1.7321,-2,0;-2.3554,-5.616,0;-1.9875,-2.1151,0;-1.7321,-2,0;1.7328,-.0038,0;0,3.0104,0;1.4524,-5.5157,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.0982,-4.0652,0;1.3012,1.7514,0;-.1267,-5.3497,0;-.4706,-4.4945,0;-.9183,-4.9918,0;.5,-1,0;-.5,-1,0;-2.946,-3.7841,0;

Duplicates DB05327

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05327.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05327.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05327.sdf

Formula	C₁₇H₁₁BrFN₃O₄
MW	420.2
InChIKey	QCVNMNYRNIMDKV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.5808
PSA	88.48
MR	97.0442
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.64096
PM7_Total_Energy_ev	-4663.90171
PM7_Electronic_Energy_ev	-34513.78175
PM7_Dipole_Debye	2.69049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	336.05
PM7_COSMO_Volue_cubic_ang	396.01
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-5.4825
PM7_Electronigativity_ev	5.4825
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	3.4545231869900013
OPENEYE_Name	(3~{R})-2'-[(4-bromo-2-fluoro-phenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
SMILES	c1cc2n(c1)C3(C(=O)NC(=O)C3)C(=O)N(C2=O)Cc4ccc(cc4F)Br
Canonical_SMILES	O=C1NC(=O)[C@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1n2ccc1
InChI	1/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/f/h20H
InChI_3D	1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1
AuxInfo	1/1/N:1,4,2,3,6,5,15,17,7,9,8,10,12,11,13,14,16,26,25,19,20,18,22,21,23,24/F:m/rA:37cCCCCCCCCCCCCCCCCCNNNOOOOFBrHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s5d7;s3d5;d4;s10;;;;s12;s13s14s15;s7;s6s10s16;s12s13;s11s14s17;d11;d12;d13;d14;s8;s9;s1;s2;s3;s4;s5;s6;s15;s15;s17;s17;s19;/rC:1.2024,-5.0827,0;-.8675,.4975,0;-.8675,1.5027,0;1.6092,-4.1691,0;.8675,1.5027,0;.2079,-4.9781,0;;.8675,.4975,0;0,2.0104,0;.866,-3.5,0;.866,-2.5,0;-1.9487,-4.7024,0;-1.7796,-3.0933,0;-.866,-2.5,0;-.9706,-4.4945,0;-.866,-3.5,0;0,-1,0;0,-4,0;-2.4487,-3.8364,0;0,-2,0;1.7321,-2,0;-2.3554,-5.616,0;-1.9875,-2.1151,0;-1.7321,-2,0;1.7328,-.0038,0;0,3.0104,0;1.4524,-5.5157,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.0982,-4.0652,0;1.3012,1.7514,0;-.1267,-5.3497,0;-.4706,-4.4945,0;-.9183,-4.9918,0;.5,-1,0;-.5,-1,0;-2.946,-3.7841,0;
Duplicates	DB05327
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05327.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05327.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05327.sdf