CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11555_t1 (9286)

Formula C₁₅H₁₅FN₄O

MW 286.31

InChIKey MFIVGJAVQYSJMA-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 1

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 1.77

logP 1.5048

PSA 50.49

MR 84.912

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.51337

PM7_Total_Energy_ev -3546.70739

PM7_Electronic_Energy_ev -25307.27876

PM7_Dipole_Debye 4.49533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 283.86

PM7_COSMO_Volue_cubic_ang 329.61

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 3.158288655980271

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

SMILES c1ccc(c(c1)C2c3c(nn(c3N(C(=O)C=N2)C)C)C)F

Canonical_SMILES O=C1C=N[C@@H](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/h4-8,14H,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/h4-8,14H,1-3H3/t14-/m1/s1

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:36cCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s5s6;;s11;s8;;;d8;s10d12;s9s14s16;s9s11s15;d11;s7;s1;s2;s3;s4;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.1082,3.7648,0;.1113,3.8434,0;1.5438,2.8646,0;-.4558,3.0135,0;.9767,2.0346,0;2.2003,.5077,0;-.026,2.1049,0;3.1582,.8139,0;2.1989,-.4923,0;1.4123,1.1345,0;.434,-.9043,0;;3.4718,1.7634,0;3.4543,-1.7592,0;1.8094,-2.8262,0;3.7428,.0008,0;.4318,.9084,0;3.15,-.8066,0;1.4131,-1.1217,0;-.1877,-1.6876,0;-.5902,1.2792,0;1.3903,4.1776,0;-.1045,4.2945,0;2.0424,2.8274,0;-.9543,3.0529,0;1.8027,1.4469,0;-.5,-.0009,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;3.9306,-1.6071,0;2.978,-1.9113,0;3.6064,-2.2355,0;2.2964,-2.713,0;1.3224,-2.9395,0;1.9226,-3.3133,0;

Duplicates DB11555_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t1.sdf

Formula	C₁₅H₁₅FN₄O
MW	286.31
InChIKey	MFIVGJAVQYSJMA-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	1
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	1.77
logP	1.5048
PSA	50.49
MR	84.912
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.51337
PM7_Total_Energy_ev	-3546.70739
PM7_Electronic_Energy_ev	-25307.27876
PM7_Dipole_Debye	4.49533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	283.86
PM7_COSMO_Volue_cubic_ang	329.61
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	3.158288655980271
OPENEYE_Name	(4~{S})-4-(2-fluorophenyl)-1,3,8-trimethyl-4~{H}-pyrazolo[5,4-e][1,4]diazepin-7-one
SMILES	c1ccc(c(c1)C2c3c(nn(c3N(C(=O)C=N2)C)C)C)F
Canonical_SMILES	O=C1C=N[C@@H](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/h4-8,14H,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/h4-8,14H,1-3H3/t14-/m1/s1
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:36cCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s5s6;;s11;s8;;;d8;s10d12;s9s14s16;s9s11s15;d11;s7;s1;s2;s3;s4;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.1082,3.7648,0;.1113,3.8434,0;1.5438,2.8646,0;-.4558,3.0135,0;.9767,2.0346,0;2.2003,.5077,0;-.026,2.1049,0;3.1582,.8139,0;2.1989,-.4923,0;1.4123,1.1345,0;.434,-.9043,0;;3.4718,1.7634,0;3.4543,-1.7592,0;1.8094,-2.8262,0;3.7428,.0008,0;.4318,.9084,0;3.15,-.8066,0;1.4131,-1.1217,0;-.1877,-1.6876,0;-.5902,1.2792,0;1.3903,4.1776,0;-.1045,4.2945,0;2.0424,2.8274,0;-.9543,3.0529,0;1.8027,1.4469,0;-.5,-.0009,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;3.9306,-1.6071,0;2.978,-1.9113,0;3.6064,-2.2355,0;2.2964,-2.713,0;1.3224,-2.9395,0;1.9226,-3.3133,0;
Duplicates	DB11555_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11555_t1.sdf