CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13269 (10999)

Formula C₇H₆Cl₂O

MW 177.03

InChIKey DBHODFSFBXJZNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.4857

PSA 20.23

MR 42.5898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.33983

PM7_Total_Energy_ev -1769.79121

PM7_Electronic_Energy_ev -7960.21618

PM7_Dipole_Debye 2.25779

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 184.19

PM7_COSMO_Volue_cubic_ang 185.16

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 3.0048476703489007

OPENEYE_Name (2,4-dichlorophenyl)methanol

SMILES c1cc(cc(c1CO)Cl)Cl

Canonical_SMILES OCc1ccc(cc1Cl)Cl

InChI 1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

InChI_3D 1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

AuxInfo 1/0/N:1,2,3,7,4,5,6,9,10,8/rA:16nCCCCCCCOClClHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;

Duplicates DB13269

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13269.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13269.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13269.sdf

Formula	C₇H₆Cl₂O
MW	177.03
InChIKey	DBHODFSFBXJZNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.4857
PSA	20.23
MR	42.5898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.33983
PM7_Total_Energy_ev	-1769.79121
PM7_Electronic_Energy_ev	-7960.21618
PM7_Dipole_Debye	2.25779
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	184.19
PM7_COSMO_Volue_cubic_ang	185.16
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	3.0048476703489007
OPENEYE_Name	(2,4-dichlorophenyl)methanol
SMILES	c1cc(cc(c1CO)Cl)Cl
Canonical_SMILES	OCc1ccc(cc1Cl)Cl
InChI	1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChI_3D	1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
AuxInfo	1/0/N:1,2,3,7,4,5,6,9,10,8/rA:16nCCCCCCCOClClHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s5;s6;s1;s2;s3;s7;s7;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;
Duplicates	DB13269
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13269.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13269.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13269.sdf