CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04948_s0_p7 (5287)

Formula C₁₁H₁₃Cl₂N₂O

MW 260.14

InChIKey KSMAGQUYOIHWFS-OLYIKQCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.741

PSA 45.11

MR 74.7584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.60566

PM7_Total_Energy_ev -2721.31816

PM7_Electronic_Energy_ev -17415.54909

PM7_Dipole_Debye 10.03406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.687

PM7_LUMO_Energy_ev -4.392

PM7_COSMO_Area_square_ang 256.07

PM7_COSMO_Volue_cubic_ang 290.13

PM7_Electron_Affinity_ev 4.392

PM7_Ionization_Energy_ev 12.687

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -8.5395

PM7_Electronigativity_ev 8.5395

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 8.79120678119349

OPENEYE_Name 2-[(1~{R})-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1cc(c(c(c1)Cl)OC(C2=[NH+]CCN2)C)Cl

Canonical_SMILES C[C@H](C1=[NH]CCN1)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)/p+1/fC11H13Cl2N2O/h14-15H/q+1

InChI_3D 1S/C11H13Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7,14-15H,5-6H2,1H3/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:m/E:m/rA:29cCCCCCCCCCCCN+NOClClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s7s10;d7s8;s7s9;s4s11;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s13;s12;/rC:4.5671,4.735,0;5.3054,4.0605,0;3.6098,4.4285,0;4.1388,2.7761,0;5.0962,3.0826,0;3.3908,3.4475,0;1.3131,.9519,0;;-.3065,.9519,0;3.2859,.539,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;3.9296,1.7982,0;5.8374,2.4114,0;2.4384,3.1425,0;4.6738,5.2235,0;5.7816,4.213,0;3.2406,4.7657,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.8102,.3851,0;3.7617,.6929,0;3.4398,.0633,0;2.8243,1.9662,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB04948_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p7.sdf

Formula	C₁₁H₁₃Cl₂N₂O
MW	260.14
InChIKey	KSMAGQUYOIHWFS-OLYIKQCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.741
PSA	45.11
MR	74.7584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.60566
PM7_Total_Energy_ev	-2721.31816
PM7_Electronic_Energy_ev	-17415.54909
PM7_Dipole_Debye	10.03406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.687
PM7_LUMO_Energy_ev	-4.392
PM7_COSMO_Area_square_ang	256.07
PM7_COSMO_Volue_cubic_ang	290.13
PM7_Electron_Affinity_ev	4.392
PM7_Ionization_Energy_ev	12.687
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-8.5395
PM7_Electronigativity_ev	8.5395
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	8.79120678119349
OPENEYE_Name	2-[(1~{R})-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1cc(c(c(c1)Cl)OC(C2=[NH+]CCN2)C)Cl
Canonical_SMILES	C[C@H](C1=[NH]CCN1)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)/p+1/fC11H13Cl2N2O/h14-15H/q+1
InChI_3D	1S/C11H13Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7,14-15H,5-6H2,1H3/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:m/E:m/rA:29cCCCCCCCCCCCN+NOClClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s7s10;d7s8;s7s9;s4s11;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s13;s12;/rC:4.5671,4.735,0;5.3054,4.0605,0;3.6098,4.4285,0;4.1388,2.7761,0;5.0962,3.0826,0;3.3908,3.4475,0;1.3131,.9519,0;;-.3065,.9519,0;3.2859,.539,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;3.9296,1.7982,0;5.8374,2.4114,0;2.4384,3.1425,0;4.6738,5.2235,0;5.7816,4.213,0;3.2406,4.7657,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.8102,.3851,0;3.7617,.6929,0;3.4398,.0633,0;2.8243,1.9662,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB04948_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04948_s0_p7.sdf