CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192608 (106163)

Formula C₁₅H₁₀F₃NO₄

MW 325.25

InChIKey CDVCZGWAJFQACW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.3567

PSA 57.65

MR 71.6685

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.94374

PM7_Total_Energy_ev -4740.84385

PM7_Electronic_Energy_ev -28414.19149

PM7_Dipole_Debye 4.38592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.632

PM7_COSMO_Area_square_ang 312.52

PM7_COSMO_Volue_cubic_ang 334.22

PM7_Electron_Affinity_ev 1.632

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.8659758279026466

OPENEYE_Name 1,3-benzodioxol-5-yl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

SMILES c1cc(nc(c1C(=O)Oc2ccc3c(c2)OCO3)C)C(F)(F)F

Canonical_SMILES O=C(c1ccc(nc1C)C(F)(F)F)Oc1ccc2c(c1)OCO2

InChI 1/C15H10F3NO4/c1-8-10(3-5-13(19-8)15(16,17)18)14(20)23-9-2-4-11-12(6-9)22-7-21-11/h2-6H,7H2,1H3

InChI_3D 1S/C15H10F3NO4/c1-8-10(3-5-13(19-8)15(16,17)18)14(20)23-9-2-4-11-12(6-9)22-7-21-11/h2-6H,7H2,1H3

AuxInfo 1/0/N:14,3,1,2,4,5,13,11,9,6,7,8,10,12,15,21,22,23,16,17,18,19,20/E:(16,17,18)/rA:33nCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHH/rB:;d2;d1;;s1;s2;s5d7;s3d5;s4;d6;s6;;s11;s10;d10s11;d12;s7s13;s8s13;s9s12;s15;s15;s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;/rC:;5.2098,-.0061,0;4.3373,.4941,0;-.8675,.4975,0;3.4648,-1.0069,0;.8675,.4975,0;5.201,-1.0117,0;4.3274,-1.5128,0;3.4648,-.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;5.5353,-2.6067,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;1.7313,-1.0038,0;5.9473,-1.6879,0;4.5339,-2.4985,0;2.5995,.495,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;5.6435,.2427,0;4.3373,.9941,0;-1.3001,.2469,0;3.0309,-1.2555,0;6.0104,-2.7625,0;5.4299,-3.0954,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates ChEBI192608

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192608.sdf

Formula	C₁₅H₁₀F₃NO₄
MW	325.25
InChIKey	CDVCZGWAJFQACW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.3567
PSA	57.65
MR	71.6685
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.94374
PM7_Total_Energy_ev	-4740.84385
PM7_Electronic_Energy_ev	-28414.19149
PM7_Dipole_Debye	4.38592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.632
PM7_COSMO_Area_square_ang	312.52
PM7_COSMO_Volue_cubic_ang	334.22
PM7_Electron_Affinity_ev	1.632
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.8659758279026466
OPENEYE_Name	1,3-benzodioxol-5-yl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILES	c1cc(nc(c1C(=O)Oc2ccc3c(c2)OCO3)C)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1C)C(F)(F)F)Oc1ccc2c(c1)OCO2
InChI	1/C15H10F3NO4/c1-8-10(3-5-13(19-8)15(16,17)18)14(20)23-9-2-4-11-12(6-9)22-7-21-11/h2-6H,7H2,1H3
InChI_3D	1S/C15H10F3NO4/c1-8-10(3-5-13(19-8)15(16,17)18)14(20)23-9-2-4-11-12(6-9)22-7-21-11/h2-6H,7H2,1H3
AuxInfo	1/0/N:14,3,1,2,4,5,13,11,9,6,7,8,10,12,15,21,22,23,16,17,18,19,20/E:(16,17,18)/rA:33nCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHH/rB:;d2;d1;;s1;s2;s5d7;s3d5;s4;d6;s6;;s11;s10;d10s11;d12;s7s13;s8s13;s9s12;s15;s15;s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;/rC:;5.2098,-.0061,0;4.3373,.4941,0;-.8675,.4975,0;3.4648,-1.0069,0;.8675,.4975,0;5.201,-1.0117,0;4.3274,-1.5128,0;3.4648,-.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;5.5353,-2.6067,0;2.3856,2.3732,0;-1.735,2.0001,0;0,2.0104,0;1.7313,-1.0038,0;5.9473,-1.6879,0;4.5339,-2.4985,0;2.5995,.495,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;5.6435,.2427,0;4.3373,.9941,0;-1.3001,.2469,0;3.0309,-1.2555,0;6.0104,-2.7625,0;5.4299,-3.0954,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	ChEBI192608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192608.sdf