CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101499 (1588)

Formula C₁₈H₁₀ClF₆N₃O

MW 433.75

InChIKey XTTCYIWYPRKROC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

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 5.18

logP 5.8886

PSA 46.92

MR 92.7922

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.70837

PM7_Total_Energy_ev -6260.08633

PM7_Electronic_Energy_ev -40683.29857

PM7_Dipole_Debye 7.81171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 382.47

PM7_COSMO_Volue_cubic_ang 427.08

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -5.3795

PM7_Electronigativity_ev 5.3795

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 3.668274844720497

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)n3c(cc(n3)C(F)(F)F)C(F)(F)F)Cl

Canonical_SMILES O=C(c1ccccc1Cl)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C18H10ClF6N3O/c19-13-4-2-1-3-12(13)16(29)26-10-5-7-11(8-6-10)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)/f/h26H

InChI_3D 1S/C18H10ClF6N3O/c19-13-4-2-1-3-12(13)16(29)26-10-5-7-11(8-6-10)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,9,12,11,10,13,14,15,16,17,18,29,23,24,25,26,27,28,21,19,20,22/E:(5,6)(7,8)(20,21,22)(23,24,25)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFClHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s9;d9;s10;s14;s15;d14;s11s15s19;s12s16;d16;s17;s17;s17;s18;s18;s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:8.1625,4.9933,0;8.9087,4.3275,0;7.211,4.6856,0;3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;8.7012,3.3439,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;7.7476,3.0262,0;-.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;-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;7.5412,2.0478,0;8.2657,5.4826,0;9.3837,4.4834,0;6.8394,5.0201,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;9.0743,3.011,0;-.2944,-.4041,0;6.2139,2.0814,0;

Duplicates CHEMBL101499

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101499.sdf

Formula	C₁₈H₁₀ClF₆N₃O
MW	433.75
InChIKey	XTTCYIWYPRKROC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
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	5.18
logP	5.8886
PSA	46.92
MR	92.7922
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.70837
PM7_Total_Energy_ev	-6260.08633
PM7_Electronic_Energy_ev	-40683.29857
PM7_Dipole_Debye	7.81171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	382.47
PM7_COSMO_Volue_cubic_ang	427.08
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-5.3795
PM7_Electronigativity_ev	5.3795
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	3.668274844720497
OPENEYE_Name	~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-chloro-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)n3c(cc(n3)C(F)(F)F)C(F)(F)F)Cl
Canonical_SMILES	O=C(c1ccccc1Cl)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C18H10ClF6N3O/c19-13-4-2-1-3-12(13)16(29)26-10-5-7-11(8-6-10)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)/f/h26H
InChI_3D	1S/C18H10ClF6N3O/c19-13-4-2-1-3-12(13)16(29)26-10-5-7-11(8-6-10)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,9,12,11,10,13,14,15,16,17,18,29,23,24,25,26,27,28,21,19,20,22/E:(5,6)(7,8)(20,21,22)(23,24,25)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFClHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s9;d9;s10;s14;s15;d14;s11s15s19;s12s16;d16;s17;s17;s17;s18;s18;s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:8.1625,4.9933,0;8.9087,4.3275,0;7.211,4.6856,0;3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;8.7012,3.3439,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;7.7476,3.0262,0;-.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;-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;7.5412,2.0478,0;8.2657,5.4826,0;9.3837,4.4834,0;6.8394,5.0201,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;9.0743,3.011,0;-.2944,-.4041,0;6.2139,2.0814,0;
Duplicates	CHEMBL101499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101499.sdf