CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6612_t0 (2940)

Formula C₁₄H₈Cl₃NO₅

MW 376.58

InChIKey KZPZKNHAIWLBJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

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 3.35

logP 5.5485

PSA 85.19

MR 86.509

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.35633

PM7_Total_Energy_ev -4287.02066

PM7_Electronic_Energy_ev -28679.43796

PM7_Dipole_Debye 5.80038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 331.3

PM7_COSMO_Volue_cubic_ang 375.75

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -5.926

PM7_Electronigativity_ev 5.926

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 4.030006426440211

OPENEYE_Name methyl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate

SMILES c1cc(cc(c1[N+](=O)[O-])C(=O)OC)Oc2c(cc(cc2Cl)Cl)Cl

Canonical_SMILES COC(=O)c1cc(ccc1[N](=O)O)Oc1c(Cl)cc(cc1Cl)Cl

InChI 1/C14H8Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3

InChI_3D 1S/C14H9Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3,(H,20,21)

AuxInfo 1/0/N:14,2,1,4,5,3,10,8,6,11,12,7,9,13,21,22,23,15,17,16,18,20,19/E:(4,5)(10,11)(16,17)(20,21)/CRV:18.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOClClClHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;;d4s5;s4d9;d5s9;s6;;s7;s15;d13;d15;s8s9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,.4975,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-1.7351,3.7552,0;-.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;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;

Duplicates ChEBI6612_t0;ChEBI6612_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6612_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6612_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6612_t0.sdf

Formula	C₁₄H₈Cl₃NO₅
MW	376.58
InChIKey	KZPZKNHAIWLBJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
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	3.35
logP	5.5485
PSA	85.19
MR	86.509
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.35633
PM7_Total_Energy_ev	-4287.02066
PM7_Electronic_Energy_ev	-28679.43796
PM7_Dipole_Debye	5.80038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	331.3
PM7_COSMO_Volue_cubic_ang	375.75
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-5.926
PM7_Electronigativity_ev	5.926
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	4.030006426440211
OPENEYE_Name	methyl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
SMILES	c1cc(cc(c1[N+](=O)[O-])C(=O)OC)Oc2c(cc(cc2Cl)Cl)Cl
Canonical_SMILES	COC(=O)c1cc(ccc1[N](=O)O)Oc1c(Cl)cc(cc1Cl)Cl
InChI	1/C14H8Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3
InChI_3D	1S/C14H9Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3,(H,20,21)
AuxInfo	1/0/N:14,2,1,4,5,3,10,8,6,11,12,7,9,13,21,22,23,15,17,16,18,20,19/E:(4,5)(10,11)(16,17)(20,21)/CRV:18.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOClClClHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;;d4s5;s4d9;d5s9;s6;;s7;s15;d13;d15;s8s9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,.4975,0;;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-1.7351,3.7552,0;-.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;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;
Duplicates	ChEBI6612_t0;ChEBI6612_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6612_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6612_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6612_t0.sdf