CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02021 (2274)

Formula C₁₂H₁₀FN₃O₄

MW 279.23

InChIKey WAAPEIZFCHNLKK-KMZUNFCXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 0.8547

PSA 110.52

MR 69.8708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.18336

PM7_Total_Energy_ev -3814.73367

PM7_Electronic_Energy_ev -24319.00786

PM7_Dipole_Debye 2.778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 261.56

PM7_COSMO_Volue_cubic_ang 290.88

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 3.2432183667621777

OPENEYE_Name (2~{S},4~{S})-6-fluoro-2',5'-dioxo-spiro[chromane-4,4'-imidazolidine]-2-carboxamide

SMILES c1cc(cc2c1OC(CC23C(=O)NC(=O)N3)C(=O)N)F

Canonical_SMILES O=C1NC(=O)[C@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N

InChI 1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/f/h15-16H,14H2

InChI_3D 1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1

AuxInfo 1/1/N:2,1,3,10,6,4,5,11,9,7,8,12,20,15,13,14,18,16,17,19/F:m/rA:30cCCCCCCCCCCCCNNNOOOOFHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9s10;s4s7s10;s7s8;s8s12;s9;d7;d8;d9;s5s11;s6;s1;s2;s3;s10;s10;s11;s13;s14;s15;s15;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9968,0;1.7367,-.0102,0;.0051,1.0055,0;1.8028,2.0971,0;3.1232,3.0475,0;3.8116,-.9627,0;3.4826,.9866,0;3.4768,-.0204,0;2.6136,1.5024,0;2.1176,3.052,0;3.4296,2.0899,0;4.7951,-1.1439,0;.8504,1.7923,0;3.7146,3.8539,0;3.163,-1.7238,0;2.6011,-.516,0;-.8596,1.5078,0;.8601,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;3.6583,1.4547,0;3.9743,.8959,0;3.9698,.0631,0;1.8255,3.4578,0;3.9044,1.9333,0;5.1194,-.7633,0;4.9625,-1.615,0;

Duplicates DB02021;DB02101

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02021.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02021.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02021.sdf

Formula	C₁₂H₁₀FN₃O₄
MW	279.23
InChIKey	WAAPEIZFCHNLKK-KMZUNFCXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	0.8547
PSA	110.52
MR	69.8708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.18336
PM7_Total_Energy_ev	-3814.73367
PM7_Electronic_Energy_ev	-24319.00786
PM7_Dipole_Debye	2.778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	261.56
PM7_COSMO_Volue_cubic_ang	290.88
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	3.2432183667621777
OPENEYE_Name	(2~{S},4~{S})-6-fluoro-2',5'-dioxo-spiro[chromane-4,4'-imidazolidine]-2-carboxamide
SMILES	c1cc(cc2c1OC(CC23C(=O)NC(=O)N3)C(=O)N)F
Canonical_SMILES	O=C1NC(=O)[C@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N
InChI	1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/f/h15-16H,14H2
InChI_3D	1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
AuxInfo	1/1/N:2,1,3,10,6,4,5,11,9,7,8,12,20,15,13,14,18,16,17,19/F:m/rA:30cCCCCCCCCCCCCNNNOOOOFHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9s10;s4s7s10;s7s8;s8s12;s9;d7;d8;d9;s5s11;s6;s1;s2;s3;s10;s10;s11;s13;s14;s15;s15;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9968,0;1.7367,-.0102,0;.0051,1.0055,0;1.8028,2.0971,0;3.1232,3.0475,0;3.8116,-.9627,0;3.4826,.9866,0;3.4768,-.0204,0;2.6136,1.5024,0;2.1176,3.052,0;3.4296,2.0899,0;4.7951,-1.1439,0;.8504,1.7923,0;3.7146,3.8539,0;3.163,-1.7238,0;2.6011,-.516,0;-.8596,1.5078,0;.8601,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;3.6583,1.4547,0;3.9743,.8959,0;3.9698,.0631,0;1.8255,3.4578,0;3.9044,1.9333,0;5.1194,-.7633,0;4.9625,-1.615,0;
Duplicates	DB02021;DB02101
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02021.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02021.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02021.sdf