CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101580 (1676)

Formula C₁₈H₉F₈N₃O

MW 435.29

InChIKey BVEVCGYFZMBDHV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.5134

PSA 46.92

MR 87.6982

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.17429

PM7_Total_Energy_ev -6910.3683

PM7_Electronic_Energy_ev -43631.22504

PM7_Dipole_Debye 6.62062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 379.26

PM7_COSMO_Volue_cubic_ang 419.87

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.5015

PM7_Electronigativity_ev 5.5015

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.915966134040626

OPENEYE_Name ~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-difluoro-benzamide

SMILES c1cc(c(c(c1)F)F)C(=O)Nc2ccc(cc2)n3c(cc(n3)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(c1cccc(c1F)F)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C18H9F8N3O/c19-12-3-1-2-11(15(12)20)16(30)27-9-4-6-10(7-5-9)29-14(18(24,25)26)8-13(28-29)17(21,22)23/h1-8H,(H,27,30)/f/h27H

InChI_3D 1S/C18H9F8N3O/c19-12-3-1-2-11(15(12)20)16(30)27-9-4-6-10(7-5-9)29-14(18(24,25)26)8-13(28-29)17(21,22)23/h1-8H,(H,27,30)

AuxInfo 1/1/N:1,2,7,5,6,3,4,8,11,10,9,12,14,15,13,16,17,18,23,24,25,26,27,28,29,30,21,19,20,22/E:(4,5)(6,7)(21,22,23)(24,25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFFFHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d7;d9s12;s8;d8;s9;s14;s15;d14;s10s15s19;s11s16;d16;s12;s13;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;/rC:8.6991,3.3338,0;7.7476,3.0262,0;3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;8.9142,4.3105,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;8.1701,4.9863,0;7.211,4.6855,0;-.3065,.9518,0;1.0015,0,0;6.0521,3.3944,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;5.8428,2.4165,0;5.3098,4.0645,0;8.3851,5.9629,0;6.4708,5.3579,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;9.0693,2.9976,0;7.6422,2.5374,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;9.3906,4.4622,0;-.2944,-.4041,0;6.2139,2.0814,0;

Duplicates CHEMBL101580

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101580.sdf

Formula	C₁₈H₉F₈N₃O
MW	435.29
InChIKey	BVEVCGYFZMBDHV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.5134
PSA	46.92
MR	87.6982
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.17429
PM7_Total_Energy_ev	-6910.3683
PM7_Electronic_Energy_ev	-43631.22504
PM7_Dipole_Debye	6.62062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	379.26
PM7_COSMO_Volue_cubic_ang	419.87
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.5015
PM7_Electronigativity_ev	5.5015
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.915966134040626
OPENEYE_Name	~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)F)C(=O)Nc2ccc(cc2)n3c(cc(n3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(c1cccc(c1F)F)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C18H9F8N3O/c19-12-3-1-2-11(15(12)20)16(30)27-9-4-6-10(7-5-9)29-14(18(24,25)26)8-13(28-29)17(21,22)23/h1-8H,(H,27,30)/f/h27H
InChI_3D	1S/C18H9F8N3O/c19-12-3-1-2-11(15(12)20)16(30)27-9-4-6-10(7-5-9)29-14(18(24,25)26)8-13(28-29)17(21,22)23/h1-8H,(H,27,30)
AuxInfo	1/1/N:1,2,7,5,6,3,4,8,11,10,9,12,14,15,13,16,17,18,23,24,25,26,27,28,29,30,21,19,20,22/E:(4,5)(6,7)(21,22,23)(24,25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFFFHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d7;d9s12;s8;d8;s9;s14;s15;d14;s10s15s19;s11s16;d16;s12;s13;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;/rC:8.6991,3.3338,0;7.7476,3.0262,0;3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;8.9142,4.3105,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;8.1701,4.9863,0;7.211,4.6855,0;-.3065,.9518,0;1.0015,0,0;6.0521,3.3944,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;5.8428,2.4165,0;5.3098,4.0645,0;8.3851,5.9629,0;6.4708,5.3579,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;9.0693,2.9976,0;7.6422,2.5374,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;9.3906,4.4622,0;-.2944,-.4041,0;6.2139,2.0814,0;
Duplicates	CHEMBL101580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101580.sdf