CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12177_p0 (9915)

Formula C₁₉H₂₁FN₂O₂

MW 328.39

InChIKey VAIOZOCLKVMIMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 3.527

PSA 45.06

MR 94.702

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.21561

PM7_Total_Energy_ev -4043.17041

PM7_Electronic_Energy_ev -28618.33998

PM7_Dipole_Debye 3.95987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 376.44

PM7_COSMO_Volue_cubic_ang 407.9

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.63865899795501

OPENEYE_Name 4-[(~{E},3~{Z})-3-[2-(dimethylamino)ethoxyimino]-3-(2-fluorophenyl)prop-1-enyl]phenol

SMILES c1ccc(c(c1)C(=NOCCN(C)C)C=Cc2ccc(cc2)O)F

Canonical_SMILES CN(CCO/N=C(c1ccccc1F)/C=C/c1ccc(cc1)O)C

InChI 1/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3

InChI_3D 1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-

AuxInfo 1/0/N:16,17,1,2,3,8,4,5,13,6,7,14,18,19,9,11,10,12,15,24,20,21,22,23/E:(1,2)(7,8)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s9;w13;s10s14;;;;s18;w15;s16s17s18;s11;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;5.1977,1.9925,0;4.3257,.4925,0;6.0667,1.4873,0;5.1948,-.0127,0;-.8675,1.5027,0;4.3316,1.4925,0;.8675,1.5027,0;6.0697,.4821,0;0,2.0104,0;3.467,1.995,0;2.5995,1.4976,0;1.735,2.0001,0;.0177,7.0052,0;1.7498,7.0001,0;.8793,5.5027,0;.8764,4.5027,0;1.7379,3.0001,0;.8823,6.5027,0;6.9342,-.0204,0;.8734,3.5027,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.1984,2.4925,0;3.8916,.2444,0;6.4997,1.7373,0;5.1918,-.5127,0;-1.3012,1.7514,0;3.4685,2.495,0;2.5981,.9976,0;-.2336,6.573,0;-.4146,7.2565,0;.269,7.4375,0;1.501,7.4339,0;1.9985,6.5664,0;2.1835,7.2488,0;.3793,5.5042,0;1.3793,5.5012,0;1.3763,4.5012,0;.3764,4.5042,0;7.368,.2283,0;

Duplicates DB12177_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p0.sdf

Formula	C₁₉H₂₁FN₂O₂
MW	328.39
InChIKey	VAIOZOCLKVMIMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	3.527
PSA	45.06
MR	94.702
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.21561
PM7_Total_Energy_ev	-4043.17041
PM7_Electronic_Energy_ev	-28618.33998
PM7_Dipole_Debye	3.95987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	376.44
PM7_COSMO_Volue_cubic_ang	407.9
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.63865899795501
OPENEYE_Name	4-[(~{E},3~{Z})-3-[2-(dimethylamino)ethoxyimino]-3-(2-fluorophenyl)prop-1-enyl]phenol
SMILES	c1ccc(c(c1)C(=NOCCN(C)C)C=Cc2ccc(cc2)O)F
Canonical_SMILES	CN(CCO/N=C(c1ccccc1F)/C=C/c1ccc(cc1)O)C
InChI	1/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3
InChI_3D	1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-
AuxInfo	1/0/N:16,17,1,2,3,8,4,5,13,6,7,14,18,19,9,11,10,12,15,24,20,21,22,23/E:(1,2)(7,8)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s9;w13;s10s14;;;;s18;w15;s16s17s18;s11;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;5.1977,1.9925,0;4.3257,.4925,0;6.0667,1.4873,0;5.1948,-.0127,0;-.8675,1.5027,0;4.3316,1.4925,0;.8675,1.5027,0;6.0697,.4821,0;0,2.0104,0;3.467,1.995,0;2.5995,1.4976,0;1.735,2.0001,0;.0177,7.0052,0;1.7498,7.0001,0;.8793,5.5027,0;.8764,4.5027,0;1.7379,3.0001,0;.8823,6.5027,0;6.9342,-.0204,0;.8734,3.5027,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.1984,2.4925,0;3.8916,.2444,0;6.4997,1.7373,0;5.1918,-.5127,0;-1.3012,1.7514,0;3.4685,2.495,0;2.5981,.9976,0;-.2336,6.573,0;-.4146,7.2565,0;.269,7.4375,0;1.501,7.4339,0;1.9985,6.5664,0;2.1835,7.2488,0;.3793,5.5042,0;1.3793,5.5012,0;1.3763,4.5012,0;.3764,4.5042,0;7.368,.2283,0;
Duplicates	DB12177_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p0.sdf