CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11555_t0 (9285)

Formula C₁₅H₁₅FN₄O

MW 286.31

InChIKey GDSCFOSHSOWNDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.182

PSA 50.49

MR 84.912

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.11539

PM7_Total_Energy_ev -3549.0736

PM7_Electronic_Energy_ev -25227.84874

PM7_Dipole_Debye 5.29369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 287.85

PM7_COSMO_Volue_cubic_ang 331.24

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 2.6404663023679418

OPENEYE_Name 4-(2-fluorophenyl)-1,3,8-trimethyl-6~{H}-pyrazolo[5,4-e][1,4]diazepin-7-one

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2c(nn3C)C)C)F

Canonical_SMILES O=C1CN=C(c2c(N1C)n(C)nc2C)c1ccccc1F

InChI 1/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3

InChI_3D 1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3

AuxInfo 1/0/N:13,15,14,1,2,3,4,12,8,5,7,11,6,10,9,21,17,16,19,18,20/rA:36nCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s5s6;;s11;s8;;;d8;d10s12;s9s14s16;s9s11s15;d11;s7;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.9984,-4.0899,0;2.2721,-4.7773,0;2.7719,-3.1158,0;1.3095,-4.4877,0;1.8094,-2.8262,0;2.1989,-.4923,0;1.0733,-3.5107,0;3.15,-.8066,0;2.2003,.5077,0;1.4131,-1.1217,0;.4318,.9084,0;;3.4543,-1.7592,0;3.4718,1.7634,0;1.7987,2.8413,0;3.7428,.0008,0;.434,-.9043,0;3.1582,.8139,0;1.4123,1.1345,0;-.1945,1.6879,0;.1157,-3.2226,0;3.4772,-4.2339,0;2.3875,-5.2638,0;3.1366,-2.7737,0;.9464,-4.8314,0;-.3907,-.3121,0;-.3918,.3106,0;3.9306,-1.6071,0;3.6064,-2.2355,0;2.978,-1.9113,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;1.3111,2.9517,0;2.2864,2.7309,0;1.9091,3.329,0;

Duplicates DB11555_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t0.sdf

Formula	C₁₅H₁₅FN₄O
MW	286.31
InChIKey	GDSCFOSHSOWNDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.182
PSA	50.49
MR	84.912
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.11539
PM7_Total_Energy_ev	-3549.0736
PM7_Electronic_Energy_ev	-25227.84874
PM7_Dipole_Debye	5.29369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	287.85
PM7_COSMO_Volue_cubic_ang	331.24
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	2.6404663023679418
OPENEYE_Name	4-(2-fluorophenyl)-1,3,8-trimethyl-6~{H}-pyrazolo[5,4-e][1,4]diazepin-7-one
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2c(nn3C)C)C)F
Canonical_SMILES	O=C1CN=C(c2c(N1C)n(C)nc2C)c1ccccc1F
InChI	1/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3
InChI_3D	1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3
AuxInfo	1/0/N:13,15,14,1,2,3,4,12,8,5,7,11,6,10,9,21,17,16,19,18,20/rA:36nCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s5s6;;s11;s8;;;d8;d10s12;s9s14s16;s9s11s15;d11;s7;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.9984,-4.0899,0;2.2721,-4.7773,0;2.7719,-3.1158,0;1.3095,-4.4877,0;1.8094,-2.8262,0;2.1989,-.4923,0;1.0733,-3.5107,0;3.15,-.8066,0;2.2003,.5077,0;1.4131,-1.1217,0;.4318,.9084,0;;3.4543,-1.7592,0;3.4718,1.7634,0;1.7987,2.8413,0;3.7428,.0008,0;.434,-.9043,0;3.1582,.8139,0;1.4123,1.1345,0;-.1945,1.6879,0;.1157,-3.2226,0;3.4772,-4.2339,0;2.3875,-5.2638,0;3.1366,-2.7737,0;.9464,-4.8314,0;-.3907,-.3121,0;-.3918,.3106,0;3.9306,-1.6071,0;3.6064,-2.2355,0;2.978,-1.9113,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;1.3111,2.9517,0;2.2864,2.7309,0;1.9091,3.329,0;
Duplicates	DB11555_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t0.sdf