CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192001_s0_p0_t0 (2534353)

Formula C₂₀H₁₁F₃N₂O

MW 352.32

InChIKey MLMITPOQSHPPMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.17558

PSA 59.04

MR 89.2494

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.25752

PM7_Total_Energy_ev -4667.99725

PM7_Electronic_Energy_ev -32135.02101

PM7_Dipole_Debye 7.59578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 335.1

PM7_COSMO_Volue_cubic_ang 384.34

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.3795060611953844

OPENEYE_Name (4~{R})-2-amino-4-(3,4,5-trifluorophenyl)-4~{H}-benzo[h]chromene-3-carbonitrile

SMILES C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4)F)F)F)N

Canonical_SMILES N#CC1=C(N)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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:37cCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/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;/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;4.7774,-2.203,0;5.5292,-1.773,0;

Duplicates CHEMBL5192001_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p0_t0.sdf

Formula	C₂₀H₁₁F₃N₂O
MW	352.32
InChIKey	MLMITPOQSHPPMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.17558
PSA	59.04
MR	89.2494
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.25752
PM7_Total_Energy_ev	-4667.99725
PM7_Electronic_Energy_ev	-32135.02101
PM7_Dipole_Debye	7.59578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	335.1
PM7_COSMO_Volue_cubic_ang	384.34
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.3795060611953844
OPENEYE_Name	(4~{R})-2-amino-4-(3,4,5-trifluorophenyl)-4~{H}-benzo[h]chromene-3-carbonitrile
SMILES	C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4)F)F)F)N
Canonical_SMILES	N#CC1=C(N)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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:37cCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/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;/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;4.7774,-2.203,0;5.5292,-1.773,0;
Duplicates	CHEMBL5192001_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192001_s0_p0_t0.sdf