CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08197_t1 (7768)

Formula C₂₀H₁₈FN₅O

MW 363.4

InChIKey CBOLDSRUVYMXAM-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 4.687

PSA 94.12

MR 101.248

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.19433

PM7_Total_Energy_ev -4389.07191

PM7_Electronic_Energy_ev -34545.23626

PM7_Dipole_Debye 1.18373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 363.37

PM7_COSMO_Volue_cubic_ang 426.42

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.058587191172943

OPENEYE_Name (5~{S},7~{R})-7-[4-fluoro-2-(3-pyridyl)phenyl]-4-methyl-5-nitroso-5,6,7,8-tetrahydroquinazolin-2-amine

SMILES c1cc(cnc1)c2cc(ccc2C3Cc4c(c(nc(n4)N)C)C(C3)N=O)F

Canonical_SMILES O=N[C@H]1C[C@H](Cc2c1c(C)nc(n2)N)c1ccc(cc1c1cccnc1)F

InChI 1/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,18H,7-8H2,1H3,(H2,22,24,25)/f/h22H2

InChI_3D 1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,18H,7-8H2,1H3,(H2,22,24,25)/t13-,18-/m0/s1

AuxInfo 1/1/N:20,1,2,4,3,6,17,18,5,7,14,8,19,12,11,9,13,16,10,15,27,25,21,23,22,24,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5s8;;s3d9;s4d5;d10;s10;;s10;s13;s16;s11s17s18;s14;d6s7;s13d15;d14s15;s16;s15;d24;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s20;s20;s20;s25;s25;/rC:-2.0718,4.8178,0;-2.4093,3.8765,0;-2.0603,-.243,0;-3.0499,-.4195,0;-3.3545,1.2885,0;-1.0822,4.9943,0;-.7776,3.2863,0;-1.7672,3.1098,0;-2.3649,1.465,0;1.7371,0,0;-1.7228,.6983,0;-3.702,.3454,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;2.6037,-2.2489,0;-.4301,4.2294,0;2.6012,1.5123,0;3.4748,.0023,0;1.5096,-1.2646,0;4.3394,1.5082,0;1.1663,-2.2039,0;-4.6865,.1698,0;-2.3945,5.1998,0;-2.9015,3.7887,0;-1.7376,-.625,0;-3.2186,-.8902,0;-3.6755,1.6719,0;-.9135,5.465,0;-.4566,2.9029,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.1728,1.4748,0;3.1037,-2.2489,0;2.6036,-2.7489,0;2.1037,-2.2489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB08197_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08197_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08197_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08197_t1.sdf

Formula	C₂₀H₁₈FN₅O
MW	363.4
InChIKey	CBOLDSRUVYMXAM-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	4.687
PSA	94.12
MR	101.248
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.19433
PM7_Total_Energy_ev	-4389.07191
PM7_Electronic_Energy_ev	-34545.23626
PM7_Dipole_Debye	1.18373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	363.37
PM7_COSMO_Volue_cubic_ang	426.42
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.058587191172943
OPENEYE_Name	(5~{S},7~{R})-7-[4-fluoro-2-(3-pyridyl)phenyl]-4-methyl-5-nitroso-5,6,7,8-tetrahydroquinazolin-2-amine
SMILES	c1cc(cnc1)c2cc(ccc2C3Cc4c(c(nc(n4)N)C)C(C3)N=O)F
Canonical_SMILES	O=N[C@H]1C[C@H](Cc2c1c(C)nc(n2)N)c1ccc(cc1c1cccnc1)F
InChI	1/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,18H,7-8H2,1H3,(H2,22,24,25)/f/h22H2
InChI_3D	1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,18H,7-8H2,1H3,(H2,22,24,25)/t13-,18-/m0/s1
AuxInfo	1/1/N:20,1,2,4,3,6,17,18,5,7,14,8,19,12,11,9,13,16,10,15,27,25,21,23,22,24,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5s8;;s3d9;s4d5;d10;s10;;s10;s13;s16;s11s17s18;s14;d6s7;s13d15;d14s15;s16;s15;d24;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s20;s20;s20;s25;s25;/rC:-2.0718,4.8178,0;-2.4093,3.8765,0;-2.0603,-.243,0;-3.0499,-.4195,0;-3.3545,1.2885,0;-1.0822,4.9943,0;-.7776,3.2863,0;-1.7672,3.1098,0;-2.3649,1.465,0;1.7371,0,0;-1.7228,.6983,0;-3.702,.3454,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;2.6037,-2.2489,0;-.4301,4.2294,0;2.6012,1.5123,0;3.4748,.0023,0;1.5096,-1.2646,0;4.3394,1.5082,0;1.1663,-2.2039,0;-4.6865,.1698,0;-2.3945,5.1998,0;-2.9015,3.7887,0;-1.7376,-.625,0;-3.2186,-.8902,0;-3.6755,1.6719,0;-.9135,5.465,0;-.4566,2.9029,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.1728,1.4748,0;3.1037,-2.2489,0;2.6036,-2.7489,0;2.1037,-2.2489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB08197_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08197_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08197_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08197_t1.sdf