CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6615_t0 (2943)

Formula C₁₄H₉ClFNO₅

MW 325.68

InChIKey ROCVQRONLLDHFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.3808

PSA 85.19

MR 76.447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.12302

PM7_Total_Energy_ev -4232.23453

PM7_Electronic_Energy_ev -26667.07847

PM7_Dipole_Debye 5.17013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev -1.565

PM7_COSMO_Area_square_ang 307.53

PM7_COSMO_Volue_cubic_ang 338.06

PM7_Electron_Affinity_ev 1.565

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -5.841

PM7_Electronigativity_ev 5.841

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 3.9893920720299345

OPENEYE_Name methyl 5-(2-chloro-4-fluoro-phenoxy)-2-nitro-benzoate

SMILES c1cc(cc(c1[N+](=O)[O-])C(=O)OC)Oc2ccc(cc2Cl)F

Canonical_SMILES COC(=O)c1cc(ccc1[N](=O)O)Oc1ccc(cc1Cl)F

InChI 1/C14H9ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3

InChI_3D 1S/C14H10ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3,(H,19,20)

AuxInfo 1/0/N:14,4,2,1,3,6,5,11,9,7,12,8,10,13,22,21,15,17,16,18,20,19/E:(19,20)/CRV:17.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOFClHHHHHHHHH/rB:d1;;d3;;;s5;s1d7;s2d5;s3;s4d6;s6d10;s7;;s8;s15;d13;d15;s9s10;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;.8675,1.5027,0;-1.738,5.7604,0;.8675,.4975,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;2.3818,-.3797,0;3.25,1.119,0;0,-1,0;.866,-1.5,0;2.3803,-1.3797,0;-.866,-1.5,0;0,3.7604,0;3.2485,.119,0;-3.4752,5.7514,0;.0015,5.7681,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;1.3012,1.7514,0;-1.7409,6.2604,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;

Duplicates ChEBI6615_t0;ChEBI6615_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6615_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6615_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6615_t0.sdf

Formula	C₁₄H₉ClFNO₅
MW	325.68
InChIKey	ROCVQRONLLDHFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.3808
PSA	85.19
MR	76.447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.12302
PM7_Total_Energy_ev	-4232.23453
PM7_Electronic_Energy_ev	-26667.07847
PM7_Dipole_Debye	5.17013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	-1.565
PM7_COSMO_Area_square_ang	307.53
PM7_COSMO_Volue_cubic_ang	338.06
PM7_Electron_Affinity_ev	1.565
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-5.841
PM7_Electronigativity_ev	5.841
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	3.9893920720299345
OPENEYE_Name	methyl 5-(2-chloro-4-fluoro-phenoxy)-2-nitro-benzoate
SMILES	c1cc(cc(c1[N+](=O)[O-])C(=O)OC)Oc2ccc(cc2Cl)F
Canonical_SMILES	COC(=O)c1cc(ccc1[N](=O)O)Oc1ccc(cc1Cl)F
InChI	1/C14H9ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3
InChI_3D	1S/C14H10ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3,(H,19,20)
AuxInfo	1/0/N:14,4,2,1,3,6,5,11,9,7,12,8,10,13,22,21,15,17,16,18,20,19/E:(19,20)/CRV:17.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOFClHHHHHHHHH/rB:d1;;d3;;;s5;s1d7;s2d5;s3;s4d6;s6d10;s7;;s8;s15;d13;d15;s9s10;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;.8675,1.5027,0;-1.738,5.7604,0;.8675,.4975,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;2.3818,-.3797,0;3.25,1.119,0;0,-1,0;.866,-1.5,0;2.3803,-1.3797,0;-.866,-1.5,0;0,3.7604,0;3.2485,.119,0;-3.4752,5.7514,0;.0015,5.7681,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;1.3012,1.7514,0;-1.7409,6.2604,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;
Duplicates	ChEBI6615_t0;ChEBI6615_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6615_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6615_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6615_t0.sdf