CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100472 (490)

Formula C₁₈H₁₂F₇NO₂

MW 407.3

InChIKey QGLZVQBCJNWVOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.4618

PSA 31.23

MR 85.657

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.59762

PM7_Total_Energy_ev -6408.64031

PM7_Electronic_Energy_ev -43992.60633

PM7_Dipole_Debye 7.61285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 342.22

PM7_COSMO_Volue_cubic_ang 411.81

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 3.2300134763476347

OPENEYE_Name 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one

SMILES c1cc2c(cc1C(C(F)(F)F)(F)F)C(=CC(O2)(CF)CF)n3ccccc3=O

Canonical_SMILES FCC1(CF)Oc2ccc(cc2C(=C1)n1ccccc1=O)C(C(F)(F)F)(F)F

InChI 1/C18H12F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h1-8H,9-10H2

InChI_3D 1S/C18H12F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h1-8H,9-10H2

AuxInfo 1/0/N:7,9,8,1,2,11,3,10,15,16,5,4,12,6,13,14,17,18,22,23,24,25,26,27,28,19,20,21/E:(9,10)(19,20)(21,22)(23,24,25)/rA:40nCCCCCCCCCCCCCCCCCCNOOFFFFFFFHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;;d9;s4d10;s8;s10;s14;s14;s5;s17;s11s12s13;d13;s6s14;s15;s16;s17;s17;s18;s18;s18;s1;s2;s3;s7;s8;s9;s10;s11;s15;s15;s16;s16;/rC:2.6067,5.2621,0;1.7401,5.7726,0;1.7346,3.761,0;.868,4.26,0;2.604,4.2564,0;.8693,5.2669,0;;-.8675,.4975,0;.8675,.4975,0;-.8721,4.2624,0;.8675,1.5027,0;0,3.7604,0;-.8675,1.5027,0;-.8707,5.2694,0;-1.4691,6.9139,0;-2.5943,4.9668,0;3.4679,3.7528,0;4.3318,3.2492,0;0,2.0104,0;-1.735,2.0001,0;.0029,5.7745,0;-1.811,7.8536,0;-3.5792,4.7939,0;2.9643,2.8889,0;3.9715,4.6167,0;3.8282,2.3853,0;4.8354,4.1131,0;5.1957,2.7456,0;3.0412,5.5096,0;1.7417,6.2726,0;1.7335,3.261,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3052,4.0124,0;1.3012,1.7514,0;-1.9389,6.7429,0;-.9992,7.0849,0;-2.6807,5.4593,0;-2.5078,4.4744,0;

Duplicates CHEMBL100472

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.sdf

Formula	C₁₈H₁₂F₇NO₂
MW	407.3
InChIKey	QGLZVQBCJNWVOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.4618
PSA	31.23
MR	85.657
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.59762
PM7_Total_Energy_ev	-6408.64031
PM7_Electronic_Energy_ev	-43992.60633
PM7_Dipole_Debye	7.61285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	342.22
PM7_COSMO_Volue_cubic_ang	411.81
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	3.2300134763476347
OPENEYE_Name	1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one
SMILES	c1cc2c(cc1C(C(F)(F)F)(F)F)C(=CC(O2)(CF)CF)n3ccccc3=O
Canonical_SMILES	FCC1(CF)Oc2ccc(cc2C(=C1)n1ccccc1=O)C(C(F)(F)F)(F)F
InChI	1/C18H12F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h1-8H,9-10H2
InChI_3D	1S/C18H12F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h1-8H,9-10H2
AuxInfo	1/0/N:7,9,8,1,2,11,3,10,15,16,5,4,12,6,13,14,17,18,22,23,24,25,26,27,28,19,20,21/E:(9,10)(19,20)(21,22)(23,24,25)/rA:40nCCCCCCCCCCCCCCCCCCNOOFFFFFFFHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;;d9;s4d10;s8;s10;s14;s14;s5;s17;s11s12s13;d13;s6s14;s15;s16;s17;s17;s18;s18;s18;s1;s2;s3;s7;s8;s9;s10;s11;s15;s15;s16;s16;/rC:2.6067,5.2621,0;1.7401,5.7726,0;1.7346,3.761,0;.868,4.26,0;2.604,4.2564,0;.8693,5.2669,0;;-.8675,.4975,0;.8675,.4975,0;-.8721,4.2624,0;.8675,1.5027,0;0,3.7604,0;-.8675,1.5027,0;-.8707,5.2694,0;-1.4691,6.9139,0;-2.5943,4.9668,0;3.4679,3.7528,0;4.3318,3.2492,0;0,2.0104,0;-1.735,2.0001,0;.0029,5.7745,0;-1.811,7.8536,0;-3.5792,4.7939,0;2.9643,2.8889,0;3.9715,4.6167,0;3.8282,2.3853,0;4.8354,4.1131,0;5.1957,2.7456,0;3.0412,5.5096,0;1.7417,6.2726,0;1.7335,3.261,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3052,4.0124,0;1.3012,1.7514,0;-1.9389,6.7429,0;-.9992,7.0849,0;-2.6807,5.4593,0;-2.5078,4.4744,0;
Duplicates	CHEMBL100472
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.sdf