CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194762 (107945)

Formula C₁₁H₁₂Cl₂N₂O

MW 259.13

InChIKey FITCEBBVLDFPRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.1156

PSA 38.05

MR 66.5978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.0453

PM7_Total_Energy_ev -2714.06619

PM7_Electronic_Energy_ev -16115.56894

PM7_Dipole_Debye 5.2816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 270.87

PM7_COSMO_Volue_cubic_ang 286.91

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 3.2163896242023164

OPENEYE_Name 4-(5,6-dichlorobenzimidazol-1-yl)butan-1-ol

SMILES c1c2c(cc(c1Cl)Cl)n(cn2)CCCCO

Canonical_SMILES OCCCCn1cnc2c1cc(Cl)c(c2)Cl

InChI 1/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2

InChI_3D 1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2

AuxInfo 1/0/N:8,9,10,11,1,2,3,6,7,4,5,15,16,12,13,14/rA:28nCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;d3s4;s3s5s10;s11;s6;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.3119,3.2189,0;3.6209,4.1699,0;3.0028,2.2678,0;3.93,5.121,0;2.6938,-.3126,0;2.6938,1.3168,0;4.239,6.072,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;3.4545,5.2755,0;4.4055,4.9665,0;3.9045,6.4436,0;

Duplicates ChEBI194762

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194762.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194762.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194762.sdf

Formula	C₁₁H₁₂Cl₂N₂O
MW	259.13
InChIKey	FITCEBBVLDFPRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.1156
PSA	38.05
MR	66.5978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.0453
PM7_Total_Energy_ev	-2714.06619
PM7_Electronic_Energy_ev	-16115.56894
PM7_Dipole_Debye	5.2816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	270.87
PM7_COSMO_Volue_cubic_ang	286.91
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	3.2163896242023164
OPENEYE_Name	4-(5,6-dichlorobenzimidazol-1-yl)butan-1-ol
SMILES	c1c2c(cc(c1Cl)Cl)n(cn2)CCCCO
Canonical_SMILES	OCCCCn1cnc2c1cc(Cl)c(c2)Cl
InChI	1/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2
InChI_3D	1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2
AuxInfo	1/0/N:8,9,10,11,1,2,3,6,7,4,5,15,16,12,13,14/rA:28nCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;d3s4;s3s5s10;s11;s6;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.3119,3.2189,0;3.6209,4.1699,0;3.0028,2.2678,0;3.93,5.121,0;2.6938,-.3126,0;2.6938,1.3168,0;4.239,6.072,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;3.4545,5.2755,0;4.4055,4.9665,0;3.9045,6.4436,0;
Duplicates	ChEBI194762
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194762.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194762.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194762.sdf