CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189327 (103574)

Formula C₁₁H₁₂Cl₂O₄

MW 279.12

InChIKey NKSHOWDKAJTSJO-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.3583

PSA 66.76

MR 66.5163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.21201

PM7_Total_Energy_ev -3228.36952

PM7_Electronic_Energy_ev -19935.07253

PM7_Dipole_Debye 0.97944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 265.14

PM7_COSMO_Volue_cubic_ang 297.83

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -5.4005

PM7_Electronigativity_ev 5.4005

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 3.3885674741489487

OPENEYE_Name 3,5-dichloro-2-hydroxy-4-methoxy-6-propyl-benzoic acid

SMILES c1(c(c(c(c(c1O)Cl)OC)Cl)CCC)C(=O)O

Canonical_SMILES CCCc1c(Cl)c(OC)c(c(c1C(=O)O)O)Cl

InChI 1/C11H12Cl2O4/c1-3-4-5-6(11(15)16)9(14)8(13)10(17-2)7(5)12/h14H,3-4H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H12Cl2O4/c1-3-4-5-6(11(15)16)9(14)8(13)10(17-2)7(5)12/h14H,3-4H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:8,9,11,10,2,1,5,6,3,4,7,16,17,13,12,14,15/E:(15,16)/F:8,9,11,10,2,1,5,6,3,4,7,16,17,13,14,12,15/rA:29nCCCCCCCCCCCOOOOClClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s1;;;s2;s8s10;d7;s3;s7;s4s9;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1,-2,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-2.5995,.495,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;-2.1673,1.7489,0;-2.164,-1.2544,0;

Duplicates ChEBI189327

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189327.sdf

Formula	C₁₁H₁₂Cl₂O₄
MW	279.12
InChIKey	NKSHOWDKAJTSJO-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.3583
PSA	66.76
MR	66.5163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.21201
PM7_Total_Energy_ev	-3228.36952
PM7_Electronic_Energy_ev	-19935.07253
PM7_Dipole_Debye	0.97944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	265.14
PM7_COSMO_Volue_cubic_ang	297.83
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-5.4005
PM7_Electronigativity_ev	5.4005
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	3.3885674741489487
OPENEYE_Name	3,5-dichloro-2-hydroxy-4-methoxy-6-propyl-benzoic acid
SMILES	c1(c(c(c(c(c1O)Cl)OC)Cl)CCC)C(=O)O
Canonical_SMILES	CCCc1c(Cl)c(OC)c(c(c1C(=O)O)O)Cl
InChI	1/C11H12Cl2O4/c1-3-4-5-6(11(15)16)9(14)8(13)10(17-2)7(5)12/h14H,3-4H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H12Cl2O4/c1-3-4-5-6(11(15)16)9(14)8(13)10(17-2)7(5)12/h14H,3-4H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:8,9,11,10,2,1,5,6,3,4,7,16,17,13,12,14,15/E:(15,16)/F:8,9,11,10,2,1,5,6,3,4,7,16,17,13,14,12,15/rA:29nCCCCCCCCCCCOOOOClClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s1;;;s2;s8s10;d7;s3;s7;s4s9;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1,-2,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-2.5995,.495,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;-2.1673,1.7489,0;-2.164,-1.2544,0;
Duplicates	ChEBI189327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189327.sdf