CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39319_s0 (12707)

Formula C₉H₁₀ClF₃O₂

MW 242.63

InChIKey SPVZAYWHHVLPBN-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.0282

PSA 37.3

MR 49.2878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.75596

PM7_Total_Energy_ev -3495.31022

PM7_Electronic_Energy_ev -17617.93094

PM7_Dipole_Debye 3.58277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.59

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 234.37

PM7_COSMO_Volue_cubic_ang 261.93

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 10.59

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -5.696

PM7_Electronigativity_ev 5.696

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 3.3147135267674703

OPENEYE_Name (1~{S},3~{R})-3-[(~{Z})-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid

SMILES C(=C(C(F)(F)F)Cl)C1C(C1(C)C)C(=O)O

Canonical_SMILES Cl/C(=C[C@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F

InChI 1/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/b5-3-/t4-,6+/m0/s1

AuxInfo 1/1/N:7,8,1,4,2,5,3,6,9,15,12,13,14,10,11/E:(1,2)(11,12,13)(14,15)/F:7,8,1,4,2,5,3,6,9,15,12,13,14,11,10/E:(1,2)(11,12,13)/rA:25cCCCCCCCCCOOFFFClHHHHHHHHHH/rB:w1;;s1;s3s4;s4s5;s6;s6;s2;d3;s3;s9;s9;s9;s2;s1;s4;s5;s7;s7;s7;s8;s8;s8;s11;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;1.3033,-1.7235,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;-1.2862,-2.3121,0;.537,-2.366,0;2.2428,-2.0659,0;-.3013,-2.4854,0;-2.271,-2.1388,0;-1.4594,-3.297,0;-1.8791,-.6847,0;.2098,-1.3061,0;-.47,.1707,0;1.47,.1707,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;2.3295,-2.5583,0;

Duplicates ChEBI39319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39319_s0.sdf

Formula	C₉H₁₀ClF₃O₂
MW	242.63
InChIKey	SPVZAYWHHVLPBN-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.0282
PSA	37.3
MR	49.2878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.75596
PM7_Total_Energy_ev	-3495.31022
PM7_Electronic_Energy_ev	-17617.93094
PM7_Dipole_Debye	3.58277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.59
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	234.37
PM7_COSMO_Volue_cubic_ang	261.93
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	10.59
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-5.696
PM7_Electronigativity_ev	5.696
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	3.3147135267674703
OPENEYE_Name	(1~{S},3~{R})-3-[(~{Z})-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid
SMILES	C(=C(C(F)(F)F)Cl)C1C(C1(C)C)C(=O)O
Canonical_SMILES	Cl/C(=C[C@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F
InChI	1/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/b5-3-/t4-,6+/m0/s1
AuxInfo	1/1/N:7,8,1,4,2,5,3,6,9,15,12,13,14,10,11/E:(1,2)(11,12,13)(14,15)/F:7,8,1,4,2,5,3,6,9,15,12,13,14,11,10/E:(1,2)(11,12,13)/rA:25cCCCCCCCCCOOFFFClHHHHHHHHHH/rB:w1;;s1;s3s4;s4s5;s6;s6;s2;d3;s3;s9;s9;s9;s2;s1;s4;s5;s7;s7;s7;s8;s8;s8;s11;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;1.3033,-1.7235,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;-1.2862,-2.3121,0;.537,-2.366,0;2.2428,-2.0659,0;-.3013,-2.4854,0;-2.271,-2.1388,0;-1.4594,-3.297,0;-1.8791,-.6847,0;.2098,-1.3061,0;-.47,.1707,0;1.47,.1707,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;2.3295,-2.5583,0;
Duplicates	ChEBI39319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39319_s0.sdf