CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8939 (4018)

Formula C₁₉H₁₅FN₂O₄

MW 354.34

InChIKey FOUWCSDKDDHKQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.0581

PSA 66.92

MR 97.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.87077

PM7_Total_Energy_ev -4553.09197

PM7_Electronic_Energy_ev -33723.97507

PM7_Dipole_Debye 3.99124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 342.08

PM7_COSMO_Volue_cubic_ang 392

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.568611481975968

OPENEYE_Name 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

SMILES C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4

Canonical_SMILES C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2

InChI 1/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

InChI_3D 1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

AuxInfo 1/0/N:1,2,17,18,14,15,19,4,3,16,9,10,8,6,5,7,13,11,12,26,21,20,24,22,23,25/E:(3,4)(5,6)(11,12)(18,19)(24,25)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4s5;s4d6;;d9;s9;s10;;s9;s10;s13;s14;s15s17;s2;s6s11s12;s5s13s19;d11;d12;d13;s7s16;s8;s1;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6036,-3.4989,0;2.6036,-2.4989,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;0,1.0056,0;-2.4588,-.8423,0;-1.954,-1.7137,0;-1.7859,-.0931,0;-.9692,-1.5031,0;3.4748,.0023,0;-3.4644,-.8378,0;-2.4562,-2.5785,0;3.4735,1.0079,0;-3.961,-1.7124,0;-3.4569,-2.5827,0;2.6037,-1.4989,0;-.8653,-.5013,0;2.6038,-.4989,0;-1.9951,.8848,0;-.2251,-2.1712,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8675,1.5031,0;2.6035,-3.9989,0;.8677,-.9977,0;.8679,2.0135,0;-3.9349,-.6684,0;-3.3774,-.3455,0;-1.9864,-2.7497,0;-2.5421,-3.0711,0;3.6445,1.4777,0;3.966,.9214,0;-4.3429,-2.0351,0;-4.3457,-1.393,0;-3.3684,-3.0748,0;-3.9263,-2.7548,0;2.1037,-1.4989,0;3.1037,-1.4989,0;

Duplicates ChEBI8939

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8939.sdf

Formula	C₁₉H₁₅FN₂O₄
MW	354.34
InChIKey	FOUWCSDKDDHKQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.0581
PSA	66.92
MR	97.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.87077
PM7_Total_Energy_ev	-4553.09197
PM7_Electronic_Energy_ev	-33723.97507
PM7_Dipole_Debye	3.99124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	342.08
PM7_COSMO_Volue_cubic_ang	392
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.568611481975968
OPENEYE_Name	2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILES	C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4
Canonical_SMILES	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2
InChI	1/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
InChI_3D	1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
AuxInfo	1/0/N:1,2,17,18,14,15,19,4,3,16,9,10,8,6,5,7,13,11,12,26,21,20,24,22,23,25/E:(3,4)(5,6)(11,12)(18,19)(24,25)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4s5;s4d6;;d9;s9;s10;;s9;s10;s13;s14;s15s17;s2;s6s11s12;s5s13s19;d11;d12;d13;s7s16;s8;s1;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6036,-3.4989,0;2.6036,-2.4989,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;0,1.0056,0;-2.4588,-.8423,0;-1.954,-1.7137,0;-1.7859,-.0931,0;-.9692,-1.5031,0;3.4748,.0023,0;-3.4644,-.8378,0;-2.4562,-2.5785,0;3.4735,1.0079,0;-3.961,-1.7124,0;-3.4569,-2.5827,0;2.6037,-1.4989,0;-.8653,-.5013,0;2.6038,-.4989,0;-1.9951,.8848,0;-.2251,-2.1712,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8675,1.5031,0;2.6035,-3.9989,0;.8677,-.9977,0;.8679,2.0135,0;-3.9349,-.6684,0;-3.3774,-.3455,0;-1.9864,-2.7497,0;-2.5421,-3.0711,0;3.6445,1.4777,0;3.966,.9214,0;-4.3429,-2.0351,0;-4.3457,-1.393,0;-3.3684,-3.0748,0;-3.9263,-2.7548,0;2.1037,-1.4989,0;3.1037,-1.4989,0;
Duplicates	ChEBI8939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8939.sdf