CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192001_s0_p7_t0 (2534354)

Formula C₂₀H₁₂F₃N₂O

MW 353.33

InChIKey MLMITPOQSHPPMM-DQWUOCBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 3.75848

PSA 60.66

MR 90.5071

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.33751

PM7_Total_Energy_ev -4673.48633

PM7_Electronic_Energy_ev -32521.32189

PM7_Dipole_Debye 15.80495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.749

PM7_LUMO_Energy_ev -5.37

PM7_COSMO_Area_square_ang 337.78

PM7_COSMO_Volue_cubic_ang 388.29

PM7_Electron_Affinity_ev 5.37

PM7_Ionization_Energy_ev 11.749

PM7_Energy_Gap_ev 6.379

PM7_Global_Hardness_ev 3.1895

PM7_Global_Softness_ev 0.31352876626430476

PM7_Chemical_Potential_ev -8.5595

PM7_Electronigativity_ev 8.5595

PM7_Back_Donation_Energy_ev -0.797375

PM7_Electrophilicity_ev 11.485348839943565

OPENEYE_Name [(4~{R})-3-cyano-4-(3,4,5-trifluorophenyl)-4~{H}-benzo[h]chromen-2-yl]ammonium

SMILES C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4)F)F)F)[NH3+]

Canonical_SMILES N#CC1=C([NH3+])Oc2c([C@H]1c1cc(F)c(c(c1)F)F)ccc1c2cccc1

InChI 1/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2/p+1/fC20H12F3N2O/h25H/q+1

InChI_3D 1S/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2/p+1/t17-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,13,11,12,18,15,16,20,17,14,19,24,25,26,21,22,23/E:(7,8)(15,16)(21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;d4s6;d5s10;s7;d8s9;s11d12;s8;d9;d15s16;s1;d18;s12s13s18;t1;s19;s14s19;s15;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s20;s22;s22;s22;/rC:6.7914,-.034,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.3574,2.4329,0;6.9468,.8011,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.3028,2.7744,0;7.8923,1.1426,0;8.075,2.1309,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;7.4759,3.7593,0;8.6548,.4957,0;9.0156,2.4707,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.9747,2.7546,0;6.8581,.309,0;4.4516,1.3458,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;

Duplicates CHEMBL5192001_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p7_t0.sdf

Formula	C₂₀H₁₂F₃N₂O
MW	353.33
InChIKey	MLMITPOQSHPPMM-DQWUOCBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	3.75848
PSA	60.66
MR	90.5071
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.33751
PM7_Total_Energy_ev	-4673.48633
PM7_Electronic_Energy_ev	-32521.32189
PM7_Dipole_Debye	15.80495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.749
PM7_LUMO_Energy_ev	-5.37
PM7_COSMO_Area_square_ang	337.78
PM7_COSMO_Volue_cubic_ang	388.29
PM7_Electron_Affinity_ev	5.37
PM7_Ionization_Energy_ev	11.749
PM7_Energy_Gap_ev	6.379
PM7_Global_Hardness_ev	3.1895
PM7_Global_Softness_ev	0.31352876626430476
PM7_Chemical_Potential_ev	-8.5595
PM7_Electronigativity_ev	8.5595
PM7_Back_Donation_Energy_ev	-0.797375
PM7_Electrophilicity_ev	11.485348839943565
OPENEYE_Name	[(4~{R})-3-cyano-4-(3,4,5-trifluorophenyl)-4~{H}-benzo[h]chromen-2-yl]ammonium
SMILES	C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4)F)F)F)[NH3+]
Canonical_SMILES	N#CC1=C([NH3+])Oc2c([C@H]1c1cc(F)c(c(c1)F)F)ccc1c2cccc1
InChI	1/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2/p+1/fC20H12F3N2O/h25H/q+1
InChI_3D	1S/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2/p+1/t17-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,13,11,12,18,15,16,20,17,14,19,24,25,26,21,22,23/E:(7,8)(15,16)(21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;d4s6;d5s10;s7;d8s9;s11d12;s8;d9;d15s16;s1;d18;s12s13s18;t1;s19;s14s19;s15;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s20;s22;s22;s22;/rC:6.7914,-.034,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.3574,2.4329,0;6.9468,.8011,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.3028,2.7744,0;7.8923,1.1426,0;8.075,2.1309,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;7.4759,3.7593,0;8.6548,.4957,0;9.0156,2.4707,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.9747,2.7546,0;6.8581,.309,0;4.4516,1.3458,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;
Duplicates	CHEMBL5192001_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p7_t0.sdf