CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04948_s0_p0 (5286)

Formula C₁₁H₁₂Cl₂N₂O

MW 259.13

InChIKey KSMAGQUYOIHWFS-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.5268

PSA 33.62

MR 73.7957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.3671

PM7_Total_Energy_ev -2713.85608

PM7_Electronic_Energy_ev -17032.41846

PM7_Dipole_Debye 2.57205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 253.53

PM7_COSMO_Volue_cubic_ang 286.72

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.814293811818412

OPENEYE_Name 2-[(1~{R})-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1~{H}-imidazole

SMILES c1cc(c(c(c1)Cl)OC(C2=NCCN2)C)Cl

Canonical_SMILES C[C@H](C1=NCCN1)Oc1c(Cl)cccc1Cl

InChI 1/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/t7-/m1/s1

AuxInfo 1/1/N:10,1,2,3,8,9,11,5,6,4,7,15,16,12,13,14/E:(3,4)(5,6)(8,9)(12,13)(14,15)/F:10,1,2,3,9,8,11,5,6,4,7,15,16,13,12,14/E:(3,4)(8,9)(12,13)/rA:28cCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s7s10;d7s8;s7s9;s4s11;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s13;/rC:3.8535,4.5042,0;4.5918,3.8297,0;2.8962,4.1976,0;3.4252,2.5453,0;4.3826,2.8518,0;2.6772,3.2166,0;1.3131,.9519,0;;-.3065,.9519,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;5.1238,2.1806,0;1.7248,2.9117,0;3.9602,4.9926,0;5.068,3.9822,0;2.527,4.5349,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;2.1107,1.7354,0;.4999,2.0426,0;

Duplicates DB04948_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p0.sdf

Formula	C₁₁H₁₂Cl₂N₂O
MW	259.13
InChIKey	KSMAGQUYOIHWFS-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.5268
PSA	33.62
MR	73.7957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.3671
PM7_Total_Energy_ev	-2713.85608
PM7_Electronic_Energy_ev	-17032.41846
PM7_Dipole_Debye	2.57205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	253.53
PM7_COSMO_Volue_cubic_ang	286.72
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.814293811818412
OPENEYE_Name	2-[(1~{R})-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1cc(c(c(c1)Cl)OC(C2=NCCN2)C)Cl
Canonical_SMILES	C[C@H](C1=NCCN1)Oc1c(Cl)cccc1Cl
InChI	1/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/t7-/m1/s1
AuxInfo	1/1/N:10,1,2,3,8,9,11,5,6,4,7,15,16,12,13,14/E:(3,4)(5,6)(8,9)(12,13)(14,15)/F:10,1,2,3,9,8,11,5,6,4,7,15,16,13,12,14/E:(3,4)(8,9)(12,13)/rA:28cCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s7s10;d7s8;s7s9;s4s11;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s13;/rC:3.8535,4.5042,0;4.5918,3.8297,0;2.8962,4.1976,0;3.4252,2.5453,0;4.3826,2.8518,0;2.6772,3.2166,0;1.3131,.9519,0;;-.3065,.9519,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;5.1238,2.1806,0;1.7248,2.9117,0;3.9602,4.9926,0;5.068,3.9822,0;2.527,4.5349,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;2.1107,1.7354,0;.4999,2.0426,0;
Duplicates	DB04948_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p0.sdf