CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48623 (14063)

Formula C₇H₄Cl₂O₂

MW 191.01

InChIKey MRUDNSFOFOQZDA-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.6916

PSA 37.3

MR 43.4213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.81383

PM7_Total_Energy_ev -2038.30377

PM7_Electronic_Energy_ev -9300.83528

PM7_Dipole_Debye 3.17628

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.239

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 185.06

PM7_COSMO_Volue_cubic_ang 190.71

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 10.239

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -5.6795

PM7_Electronigativity_ev 5.6795

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 3.5373089428665425

OPENEYE_Name 2,6-dichlorobenzoic acid

SMILES c1cc(c(c(c1)Cl)C(=O)O)Cl

Canonical_SMILES OC(=O)c1c(Cl)cccc1Cl

InChI 1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/f/h10H

InChI_3D 1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

AuxInfo 1/1/N:1,2,3,5,6,4,7,10,11,8,9/E:(2,3)(4,5)(8,9)(10,11)/F:1,2,3,5,6,4,7,10,11,9,8/E:(2,3)(4,5)(8,9)/rA:15nCCCCCCCOOClClHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s7;s5;s6;s1;s2;s3;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1717,3.2489,0;

Duplicates ChEBI48623

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48623.sdf

Formula	C₇H₄Cl₂O₂
MW	191.01
InChIKey	MRUDNSFOFOQZDA-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.6916
PSA	37.3
MR	43.4213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.81383
PM7_Total_Energy_ev	-2038.30377
PM7_Electronic_Energy_ev	-9300.83528
PM7_Dipole_Debye	3.17628
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.239
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	185.06
PM7_COSMO_Volue_cubic_ang	190.71
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	10.239
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-5.6795
PM7_Electronigativity_ev	5.6795
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	3.5373089428665425
OPENEYE_Name	2,6-dichlorobenzoic acid
SMILES	c1cc(c(c(c1)Cl)C(=O)O)Cl
Canonical_SMILES	OC(=O)c1c(Cl)cccc1Cl
InChI	1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/f/h10H
InChI_3D	1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
AuxInfo	1/1/N:1,2,3,5,6,4,7,10,11,8,9/E:(2,3)(4,5)(8,9)(10,11)/F:1,2,3,5,6,4,7,10,11,9,8/E:(2,3)(4,5)(8,9)/rA:15nCCCCCCCOOClClHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s7;s5;s6;s1;s2;s3;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1717,3.2489,0;
Duplicates	ChEBI48623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48623.sdf