CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12177_p7 (9916)

Formula C₁₉H₂₂FN₂O₂

MW 329.39

InChIKey VAIOZOCLKVMIMN-CJUMDVEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 2.1099

PSA 46.26

MR 95.9597

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.02757

PM7_Total_Energy_ev -4050.2815

PM7_Electronic_Energy_ev -29106.36018

PM7_Dipole_Debye 23.76447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.741

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 377.48

PM7_COSMO_Volue_cubic_ang 411.61

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 10.741

PM7_Energy_Gap_ev 6.593

PM7_Global_Hardness_ev 3.2965

PM7_Global_Softness_ev 0.3033520400424693

PM7_Chemical_Potential_ev -7.4445

PM7_Electronigativity_ev 7.4445

PM7_Back_Donation_Energy_ev -0.824125

PM7_Electrophilicity_ev 8.40597303958744

OPENEYE_Name 2-[(~{Z})-[(~{E})-1-(2-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-enylidene]amino]oxyethyl-dimethyl-ammonium

SMILES c1ccc(c(c1)C(=NOCC[NH+](C)C)C=Cc2ccc(cc2)O)F

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=N/OCC[NH+](C)C)/c1ccccc1F

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/p+1/fC19H22FN2O2/h22H/q+1

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/p+1/b12-9+,21-19-

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6143,6.4946,0;2.6172,7.4976,0;2.6113,5.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;2.6143,6.4976,0;6.9342,-.0204,0;2.6054,3.4976,0;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;3.6128,5.9946,0;3.6158,6.9946,0;4.1143,6.4931,0;3.1172,7.4961,0;2.6187,7.9976,0;2.1172,7.499,0;3.1113,5.4961,0;2.1113,5.499,0;3.1084,4.4961,0;2.1084,4.4991,0;7.368,.2283,0;2.1143,6.499,0;

Duplicates DB12177_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p7.sdf

Formula	C₁₉H₂₂FN₂O₂
MW	329.39
InChIKey	VAIOZOCLKVMIMN-CJUMDVEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	2.1099
PSA	46.26
MR	95.9597
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.02757
PM7_Total_Energy_ev	-4050.2815
PM7_Electronic_Energy_ev	-29106.36018
PM7_Dipole_Debye	23.76447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.741
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	377.48
PM7_COSMO_Volue_cubic_ang	411.61
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	10.741
PM7_Energy_Gap_ev	6.593
PM7_Global_Hardness_ev	3.2965
PM7_Global_Softness_ev	0.3033520400424693
PM7_Chemical_Potential_ev	-7.4445
PM7_Electronigativity_ev	7.4445
PM7_Back_Donation_Energy_ev	-0.824125
PM7_Electrophilicity_ev	8.40597303958744
OPENEYE_Name	2-[(~{Z})-[(~{E})-1-(2-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-enylidene]amino]oxyethyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)C(=NOCC[NH+](C)C)C=Cc2ccc(cc2)O)F
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=N/OCC[NH+](C)C)/c1ccccc1F
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/p+1/fC19H22FN2O2/h22H/q+1
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/p+1/b12-9+,21-19-
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6143,6.4946,0;2.6172,7.4976,0;2.6113,5.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;2.6143,6.4976,0;6.9342,-.0204,0;2.6054,3.4976,0;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;3.6128,5.9946,0;3.6158,6.9946,0;4.1143,6.4931,0;3.1172,7.4961,0;2.6187,7.9976,0;2.1172,7.499,0;3.1113,5.4961,0;2.1113,5.499,0;3.1084,4.4961,0;2.1084,4.4991,0;7.368,.2283,0;2.1143,6.499,0;
Duplicates	DB12177_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12177_p7.sdf