CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184393_s0_t0 (99121)

Formula C₁₆H₁₀Cl₂N₂O₅

MW 381.17

InChIKey CGVKNDAEXKLQAY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.8669

PSA 116.06

MR 94.5635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.12644

PM7_Total_Energy_ev -4479.75621

PM7_Electronic_Energy_ev -31240.28257

PM7_Dipole_Debye 1.81312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.758

PM7_COSMO_Area_square_ang 344.42

PM7_COSMO_Volue_cubic_ang 386.12

PM7_Electron_Affinity_ev 1.758

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.664

PM7_Electronigativity_ev 5.664

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 4.106617511520738

OPENEYE_Name (3~{S})-5,7-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxo-ethyl]indolin-2-one

SMILES c1cc(cc(c1)[N+](=O)[O-])C(=O)CC2(c3cc(cc(c3NC2=O)Cl)Cl)O

Canonical_SMILES Clc1cc(Cl)c2c(c1)[C@@](O)(CC(=O)c1cccc(c1)[N](=O)O)C(=O)N2

InChI 1/C16H10Cl2N2O5/c17-9-5-11-14(12(18)6-9)19-15(22)16(11,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22)/f/h19H

InChI_3D 1S/C16H11Cl2N2O5/c17-9-5-11-14(12(18)6-9)19-15(22)16(11,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22)(H,24,25)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,16,7,11,10,8,12,14,9,13,15,24,25,17,18,21,20,23,19,22/E:(24,25)/F:m/E:m/CRV:20.5/rA:35cCCCCCCCCCCCCCCCCNN+O-OOOOClClHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;s8;d3s4;s5d6;s6d9;;s7;s8s13;s14s15;s9s13;s10;s18;d13;d14;d18;s15;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s23;/rC:5.2954,-3.8139,0;5.2911,-2.8139,0;4.4256,-4.3177,0;3.556,-2.8164,0;.868,-.4978,0;0,1.0058,0;4.4258,-2.3126,0;1.736,-.0012,0;1.736,1.0058,0;3.5515,-3.8215,0;;.868,1.5138,0;3.2858,.5023,0;4.4258,-1.3126,0;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;2.6861,-4.3228,0;2.6876,-5.3228,0;4.2858,.5024,0;5.2919,-.8126,0;1.8194,-3.824,0;1.9819,-1.9112,0;-.8653,-.5013,0;.868,2.5138,0;5.7291,-4.0626,0;5.7237,-2.5633,0;4.4278,-4.8177,0;3.1233,-2.5657,0;.8677,-.9978,0;-.4337,1.2545,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;1.4846,-1.9634,0;

Duplicates ChEBI184393_s0_t0;ChEBI184393_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184393_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184393_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184393_s0_t0.sdf

Formula	C₁₆H₁₀Cl₂N₂O₅
MW	381.17
InChIKey	CGVKNDAEXKLQAY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.8669
PSA	116.06
MR	94.5635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.12644
PM7_Total_Energy_ev	-4479.75621
PM7_Electronic_Energy_ev	-31240.28257
PM7_Dipole_Debye	1.81312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.758
PM7_COSMO_Area_square_ang	344.42
PM7_COSMO_Volue_cubic_ang	386.12
PM7_Electron_Affinity_ev	1.758
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.664
PM7_Electronigativity_ev	5.664
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	4.106617511520738
OPENEYE_Name	(3~{S})-5,7-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxo-ethyl]indolin-2-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])C(=O)CC2(c3cc(cc(c3NC2=O)Cl)Cl)O
Canonical_SMILES	Clc1cc(Cl)c2c(c1)[C@@](O)(CC(=O)c1cccc(c1)[N](=O)O)C(=O)N2
InChI	1/C16H10Cl2N2O5/c17-9-5-11-14(12(18)6-9)19-15(22)16(11,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22)/f/h19H
InChI_3D	1S/C16H11Cl2N2O5/c17-9-5-11-14(12(18)6-9)19-15(22)16(11,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22)(H,24,25)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,16,7,11,10,8,12,14,9,13,15,24,25,17,18,21,20,23,19,22/E:(24,25)/F:m/E:m/CRV:20.5/rA:35cCCCCCCCCCCCCCCCCNN+O-OOOOClClHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;s8;d3s4;s5d6;s6d9;;s7;s8s13;s14s15;s9s13;s10;s18;d13;d14;d18;s15;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s23;/rC:5.2954,-3.8139,0;5.2911,-2.8139,0;4.4256,-4.3177,0;3.556,-2.8164,0;.868,-.4978,0;0,1.0058,0;4.4258,-2.3126,0;1.736,-.0012,0;1.736,1.0058,0;3.5515,-3.8215,0;;.868,1.5138,0;3.2858,.5023,0;4.4258,-1.3126,0;2.6938,-.3125,0;3.5598,-.8125,0;2.6938,1.3169,0;2.6861,-4.3228,0;2.6876,-5.3228,0;4.2858,.5024,0;5.2919,-.8126,0;1.8194,-3.824,0;1.9819,-1.9112,0;-.8653,-.5013,0;.868,2.5138,0;5.7291,-4.0626,0;5.7237,-2.5633,0;4.4278,-4.8177,0;3.1233,-2.5657,0;.8677,-.9978,0;-.4337,1.2545,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.8483,1.7924,0;1.4846,-1.9634,0;
Duplicates	ChEBI184393_s0_t0;ChEBI184393_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184393_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184393_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184393_s0_t0.sdf