CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190669_t0 (104601)

Formula C₁₂H₆F₃N₃O₂

MW 281.2

InChIKey RMSKLEBRMGSYJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.8291

PSA 66.96

MR 64.9415

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.16879

PM7_Total_Energy_ev -4097.24562

PM7_Electronic_Energy_ev -23320.84939

PM7_Dipole_Debye 8.71247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -1.95

PM7_COSMO_Area_square_ang 261.75

PM7_COSMO_Volue_cubic_ang 279.1

PM7_Electron_Affinity_ev 1.95

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.8455

PM7_Electronigativity_ev 5.8455

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 4.385813149788217

OPENEYE_Name 6-nitro-8-(trifluoromethyl)pyrido[1,2-a]benzimidazole

SMILES c1c(cc(c2c1n3c(n2)cccc3)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O[N](=O)c1cc(cc2c1nc1n2cccc1)C(F)(F)F

InChI 1/C12H6F3N3O2/c13-12(14,15)7-5-8-11(9(6-7)18(19)20)16-10-3-1-2-4-17(8)10/h1-6H

InChI_3D 1S/C12H7F3N3O2/c13-12(14,15)7-5-8-11(9(6-7)18(19)20)16-10-3-1-2-4-17(8)10/h1-6H,(H,19,20)

AuxInfo 1/0/N:9,10,8,11,1,2,3,5,6,7,4,12,18,19,20,13,14,15,16,17/E:(13,14,15)(19,20)/CRV:18.5/rA:26nCCCCCCCCCCCCNNN+O-OFFFHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;d8;s9;d10;s3;s4d7;s5s7s11;s6;s15;d15;s12;s12;s12;s1;s2;s8;s9;s10;s11;/rC:1.2916,-1.175,0;;.3065,-.9587,0;1.6566,.5296,0;1.9631,-.4291,0;.6786,.7423,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;3.631,-1.1862,0;-.3669,-1.698,0;2.4666,1.122,0;2.9631,-.4326,0;.3754,1.6952,0;-.6014,1.9091,0;1.0491,2.4343,0;.3724,-2.3714,0;-1.1062,-1.0246,0;-1.0402,-2.4373,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;5.4334,.0738,0;4.954,-1.3609,0;3.4721,-1.6603,0;

Duplicates ChEBI190669_t0;ChEBI190669_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190669_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190669_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190669_t0.sdf

Formula	C₁₂H₆F₃N₃O₂
MW	281.2
InChIKey	RMSKLEBRMGSYJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.8291
PSA	66.96
MR	64.9415
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.16879
PM7_Total_Energy_ev	-4097.24562
PM7_Electronic_Energy_ev	-23320.84939
PM7_Dipole_Debye	8.71247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-1.95
PM7_COSMO_Area_square_ang	261.75
PM7_COSMO_Volue_cubic_ang	279.1
PM7_Electron_Affinity_ev	1.95
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.8455
PM7_Electronigativity_ev	5.8455
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	4.385813149788217
OPENEYE_Name	6-nitro-8-(trifluoromethyl)pyrido[1,2-a]benzimidazole
SMILES	c1c(cc(c2c1n3c(n2)cccc3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1nc1n2cccc1)C(F)(F)F
InChI	1/C12H6F3N3O2/c13-12(14,15)7-5-8-11(9(6-7)18(19)20)16-10-3-1-2-4-17(8)10/h1-6H
InChI_3D	1S/C12H7F3N3O2/c13-12(14,15)7-5-8-11(9(6-7)18(19)20)16-10-3-1-2-4-17(8)10/h1-6H,(H,19,20)
AuxInfo	1/0/N:9,10,8,11,1,2,3,5,6,7,4,12,18,19,20,13,14,15,16,17/E:(13,14,15)(19,20)/CRV:18.5/rA:26nCCCCCCCCCCCCNNN+O-OFFFHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;d8;s9;d10;s3;s4d7;s5s7s11;s6;s15;d15;s12;s12;s12;s1;s2;s8;s9;s10;s11;/rC:1.2916,-1.175,0;;.3065,-.9587,0;1.6566,.5296,0;1.9631,-.4291,0;.6786,.7423,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;3.631,-1.1862,0;-.3669,-1.698,0;2.4666,1.122,0;2.9631,-.4326,0;.3754,1.6952,0;-.6014,1.9091,0;1.0491,2.4343,0;.3724,-2.3714,0;-1.1062,-1.0246,0;-1.0402,-2.4373,0;1.4445,-1.651,0;-.4884,.107,0;4.4295,1.2094,0;5.4334,.0738,0;4.954,-1.3609,0;3.4721,-1.6603,0;
Duplicates	ChEBI190669_t0;ChEBI190669_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190669_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190669_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190669_t0.sdf