CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6613_t0 (2941)

Formula C₁₄H₉Cl₂NO₅

MW 342.13

InChIKey SUSRORUBZHMPCO-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 2.73

logP 4.8951

PSA 85.19

MR 81.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.59803

PM7_Total_Energy_ev -4033.57185

PM7_Electronic_Energy_ev -26304.46932

PM7_Dipole_Debye 4.94161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 319.57

PM7_COSMO_Volue_cubic_ang 352.32

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -5.812

PM7_Electronigativity_ev 5.812

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 3.984352913422977

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

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

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

InChI 1/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3

InChI_3D 1S/C14H10Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3,(H,19,20)

AuxInfo 1/0/N:14,4,2,1,3,6,5,11,9,7,12,8,10,13,21,22,15,17,16,18,20,19/E:(19,20)/CRV:17.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOClClHHHHHHHHH/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 ChEBI6613_t0;ChEBI6613_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6613_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6613_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6613_t0.sdf

Formula	C₁₄H₉Cl₂NO₅
MW	342.13
InChIKey	SUSRORUBZHMPCO-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	2.73
logP	4.8951
PSA	85.19
MR	81.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.59803
PM7_Total_Energy_ev	-4033.57185
PM7_Electronic_Energy_ev	-26304.46932
PM7_Dipole_Debye	4.94161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	319.57
PM7_COSMO_Volue_cubic_ang	352.32
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-5.812
PM7_Electronigativity_ev	5.812
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	3.984352913422977
OPENEYE_Name	methyl 5-(2,4-dichlorophenoxy)-2-nitro-benzoate
SMILES	c1cc(cc(c1[N+](=O)[O-])C(=O)OC)Oc2ccc(cc2Cl)Cl
Canonical_SMILES	COC(=O)c1cc(ccc1[N](=O)O)Oc1ccc(cc1Cl)Cl
InChI	1/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
InChI_3D	1S/C14H10Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3,(H,19,20)
AuxInfo	1/0/N:14,4,2,1,3,6,5,11,9,7,12,8,10,13,21,22,15,17,16,18,20,19/E:(19,20)/CRV:17.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOClClHHHHHHHHH/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	ChEBI6613_t0;ChEBI6613_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6613_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6613_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6613_t0.sdf