CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7087_t1 (3239)

Formula C₁₀H₇Cl₂NO₂

MW 244.08

InChIKey HNVSYVKTRLKRRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.1953

PSA 45.39

MR 59.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.71291

PM7_Total_Energy_ev -2632.24531

PM7_Electronic_Energy_ev -14646.58879

PM7_Dipole_Debye 2.6343

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 235.47

PM7_COSMO_Volue_cubic_ang 248.29

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.3735257332595463

OPENEYE_Name 1-(3,5-dichlorophenyl)pyrrole-2,5-diol

SMILES c1c(cc(cc1Cl)Cl)n2c(ccc2O)O

Canonical_SMILES Clc1cc(Cl)cc(c1)n1c(O)ccc1O

InChI 1/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h1-5,14-15H

InChI_3D 1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h1-5,14-15H

AuxInfo 1/0/N:9,10,3,1,2,5,6,4,7,8,14,15,11,12,13/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/rA:22nCCCCCCCCCCNOOClClHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8s9;s4s7s8;s7;s8;s5;s6;s1;s2;s3;s9;s10;s12;s13;/rC:1.3638,3.0452,0;-.3713,3.0451,0;.4961,4.5478,0;.4993,2.5426,0;1.3667,4.0452,0;-.3773,4.0503,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2334,4.544,0;-1.2434,4.5502,0;1.7969,2.7952,0;-.8036,2.7938,0;.4975,5.0478,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates ChEBI7087_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t1.sdf

Formula	C₁₀H₇Cl₂NO₂
MW	244.08
InChIKey	HNVSYVKTRLKRRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.1953
PSA	45.39
MR	59.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.71291
PM7_Total_Energy_ev	-2632.24531
PM7_Electronic_Energy_ev	-14646.58879
PM7_Dipole_Debye	2.6343
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	235.47
PM7_COSMO_Volue_cubic_ang	248.29
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.3735257332595463
OPENEYE_Name	1-(3,5-dichlorophenyl)pyrrole-2,5-diol
SMILES	c1c(cc(cc1Cl)Cl)n2c(ccc2O)O
Canonical_SMILES	Clc1cc(Cl)cc(c1)n1c(O)ccc1O
InChI	1/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h1-5,14-15H
InChI_3D	1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h1-5,14-15H
AuxInfo	1/0/N:9,10,3,1,2,5,6,4,7,8,14,15,11,12,13/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/rA:22nCCCCCCCCCCNOOClClHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8s9;s4s7s8;s7;s8;s5;s6;s1;s2;s3;s9;s10;s12;s13;/rC:1.3638,3.0452,0;-.3713,3.0451,0;.4961,4.5478,0;.4993,2.5426,0;1.3667,4.0452,0;-.3773,4.0503,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2334,4.544,0;-1.2434,4.5502,0;1.7969,2.7952,0;-.8036,2.7938,0;.4975,5.0478,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	ChEBI7087_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7087_t1.sdf