CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34794 (11254)

Formula C₁₇H₁₈Cl₂O₄

MW 357.23

InChIKey RNOJGTHBMJBOSP-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.3921

PSA 63.6

MR 89.0473

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.86717

PM7_Total_Energy_ev -4046.32828

PM7_Electronic_Energy_ev -29651.75547

PM7_Dipole_Debye 5.62249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 339.35

PM7_COSMO_Volue_cubic_ang 395.41

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -5.649

PM7_Electronigativity_ev 5.649

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 3.7011367432150313

OPENEYE_Name 2-[(2~{S})-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-indan-5-yl]oxyacetic acid

SMILES c1c2c(c(c(c1OCC(=O)O)Cl)Cl)C(=O)C(C2)(C3CCCC3)C

Canonical_SMILES OC(=O)COc1cc2C[C@@](C(=O)c2c(c1Cl)Cl)(C)C1CCCC1

InChI 1/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1

AuxInfo 1/1/N:16,10,11,12,13,1,9,17,3,14,4,8,2,6,5,7,15,23,22,19,20,18,21/E:(2,3)(4,5)(20,21)/F:16,10,11,12,13,1,9,17,3,14,4,8,2,6,5,7,15,23,22,20,19,18,21/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s3;;s10;s10;s11;s12s13;s7s9s14;s15;s8;d7;d8;s8;s4s17;s5;s6;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s20;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;-2.5966,-.5076,0;2.6938,.311,0;4.2498,-3.2568,0;5.2461,-3.1537,0;3.8418,-2.3422,0;5.4546,-2.1711,0;4.5863,-1.6745,0;3.2858,-.5036,0;4.5862,.6675,0;-1.732,-.005,0;3.0028,-2.2695,0;-3.4641,-.0101,0;-2.5937,-1.5076,0;-.8675,.4975,0;.8674,-2.5037,0;-.8653,-1.507,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;4.3533,-3.7459,0;3.7742,-3.4112,0;5.7433,-3.2061,0;5.2456,-3.6537,0;3.4088,-2.5921,0;3.5484,-1.9374,0;5.6567,-1.7138,0;5.9304,-2.3249,0;4.8794,-1.2694,0;4.2516,1.039,0;4.9208,.2959,0;4.9578,1.0021,0;-1.9833,.4272,0;-1.4808,-.4373,0;-3.026,-1.7588,0;

Duplicates ChEBI34794

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34794.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34794.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34794.sdf

Formula	C₁₇H₁₈Cl₂O₄
MW	357.23
InChIKey	RNOJGTHBMJBOSP-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.3921
PSA	63.6
MR	89.0473
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.86717
PM7_Total_Energy_ev	-4046.32828
PM7_Electronic_Energy_ev	-29651.75547
PM7_Dipole_Debye	5.62249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	339.35
PM7_COSMO_Volue_cubic_ang	395.41
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-5.649
PM7_Electronigativity_ev	5.649
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	3.7011367432150313
OPENEYE_Name	2-[(2~{S})-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-indan-5-yl]oxyacetic acid
SMILES	c1c2c(c(c(c1OCC(=O)O)Cl)Cl)C(=O)C(C2)(C3CCCC3)C
Canonical_SMILES	OC(=O)COc1cc2C[C@@](C(=O)c2c(c1Cl)Cl)(C)C1CCCC1
InChI	1/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1
AuxInfo	1/1/N:16,10,11,12,13,1,9,17,3,14,4,8,2,6,5,7,15,23,22,19,20,18,21/E:(2,3)(4,5)(20,21)/F:16,10,11,12,13,1,9,17,3,14,4,8,2,6,5,7,15,23,22,20,19,18,21/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s3;;s10;s10;s11;s12s13;s7s9s14;s15;s8;d7;d8;s8;s4s17;s5;s6;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s20;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;-2.5966,-.5076,0;2.6938,.311,0;4.2498,-3.2568,0;5.2461,-3.1537,0;3.8418,-2.3422,0;5.4546,-2.1711,0;4.5863,-1.6745,0;3.2858,-.5036,0;4.5862,.6675,0;-1.732,-.005,0;3.0028,-2.2695,0;-3.4641,-.0101,0;-2.5937,-1.5076,0;-.8675,.4975,0;.8674,-2.5037,0;-.8653,-1.507,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;4.3533,-3.7459,0;3.7742,-3.4112,0;5.7433,-3.2061,0;5.2456,-3.6537,0;3.4088,-2.5921,0;3.5484,-1.9374,0;5.6567,-1.7138,0;5.9304,-2.3249,0;4.8794,-1.2694,0;4.2516,1.039,0;4.9208,.2959,0;4.9578,1.0021,0;-1.9833,.4272,0;-1.4808,-.4373,0;-3.026,-1.7588,0;
Duplicates	ChEBI34794
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34794.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34794.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34794.sdf