CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6614_t0 (2942)

Formula C₁₅H₁₁Cl₂NO₅

MW 356.16

InChIKey KIDNVGVZYUJAHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

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 3.13

logP 5.2852

PSA 85.19

MR 86.306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.41511

PM7_Total_Energy_ev -4183.63975

PM7_Electronic_Energy_ev -28412.68147

PM7_Dipole_Debye 5.19956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.042

PM7_LUMO_Energy_ev -1.541

PM7_COSMO_Area_square_ang 335.18

PM7_COSMO_Volue_cubic_ang 371.48

PM7_Electron_Affinity_ev 1.541

PM7_Ionization_Energy_ev 10.042

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.7915

PM7_Electronigativity_ev 5.7915

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.945591371603341

OPENEYE_Name ethyl 5-(2,4-dichlorophenoxy)-2-nitro-benzoate

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

Canonical_SMILES CCOC(=O)c1cc(ccc1[N](=O)O)Oc1ccc(cc1Cl)Cl

InChI 1/C15H11Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3

InChI_3D 1S/C15H12Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3,(H,20,21)

AuxInfo 1/0/N:14,15,4,2,1,3,6,5,11,9,7,12,8,10,13,22,23,16,18,17,19,21,20/E:(20,21)/CRV:18.5/rA:34nCCCCCCCCCCCCCCCN+O-OOOOClClHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d7;s2d5;s3;s4d6;s6d10;s7;;s14;s8;s16;d13;d16;s9s10;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;/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;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;0,-1,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;0,3.7604,0;2.5995,.495,0;-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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates ChEBI6614_t0;ChEBI6614_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6614_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6614_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6614_t0.sdf

Formula	C₁₅H₁₁Cl₂NO₅
MW	356.16
InChIKey	KIDNVGVZYUJAHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
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	3.13
logP	5.2852
PSA	85.19
MR	86.306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.41511
PM7_Total_Energy_ev	-4183.63975
PM7_Electronic_Energy_ev	-28412.68147
PM7_Dipole_Debye	5.19956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.042
PM7_LUMO_Energy_ev	-1.541
PM7_COSMO_Area_square_ang	335.18
PM7_COSMO_Volue_cubic_ang	371.48
PM7_Electron_Affinity_ev	1.541
PM7_Ionization_Energy_ev	10.042
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.7915
PM7_Electronigativity_ev	5.7915
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.945591371603341
OPENEYE_Name	ethyl 5-(2,4-dichlorophenoxy)-2-nitro-benzoate
SMILES	c1cc(cc(c1[N+](=O)[O-])C(=O)OCC)Oc2ccc(cc2Cl)Cl
Canonical_SMILES	CCOC(=O)c1cc(ccc1[N](=O)O)Oc1ccc(cc1Cl)Cl
InChI	1/C15H11Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3
InChI_3D	1S/C15H12Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3,(H,20,21)
AuxInfo	1/0/N:14,15,4,2,1,3,6,5,11,9,7,12,8,10,13,22,23,16,18,17,19,21,20/E:(20,21)/CRV:18.5/rA:34nCCCCCCCCCCCCCCCN+O-OOOOClClHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d7;s2d5;s3;s4d6;s6d10;s7;;s14;s8;s16;d13;d16;s9s10;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;/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;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;0,-1,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;0,3.7604,0;2.5995,.495,0;-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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	ChEBI6614_t0;ChEBI6614_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6614_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6614_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6614_t0.sdf