CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4285_p7 (1677)

Formula C₁₁H₁₆Cl₂NO

MW 249.16

InChIKey VKMGSWIFEHZQRS-XBRKQDISNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 1.9986

PSA 36.84

MR 65.8772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.91456

PM7_Total_Energy_ev -2576.31738

PM7_Electronic_Energy_ev -15811.14048

PM7_Dipole_Debye 16.49853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.521

PM7_LUMO_Energy_ev -3.916

PM7_COSMO_Area_square_ang 272.57

PM7_COSMO_Volue_cubic_ang 294.22

PM7_Electron_Affinity_ev 3.916

PM7_Ionization_Energy_ev 12.521

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -8.2185

PM7_Electronigativity_ev 8.2185

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 7.8493599360836726

OPENEYE_Name [(2~{R})-2-(3,4-dichlorophenyl)-2-hydroxy-ethyl]-isopropyl-ammonium

SMILES c1cc(c(cc1C(C[NH2+]C(C)C)O)Cl)Cl

Canonical_SMILES O[C@H](c1ccc(c(c1)Cl)Cl)C[NH2+]C(C)C

InChI 1/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/fC11H16Cl2NO/h14H/q+1

InChI_3D 1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,9,11,4,5,6,10,14,15,12,13/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s8;s9s11;s10;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.0943,-3.1009,0;-.6363,-2.0984,0;1.2315,-.8691,0;1.7328,-.0038,0;.229,-2.5997,0;.7303,-1.7344,0;2.2341,.8615,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.8437,-3.5336,0;1.345,-2.6683,0;1.527,-3.3515,0;-.3856,-1.6657,0;-.8869,-2.531,0;-1.0689,-1.8478,0;.7989,-.6184,0;1.6642,-1.1197,0;2.1654,-.2544,0;-.0216,-3.0323,0;.2976,-1.4837,0;2.7341,.8608,0;1.1629,-1.985,0;

Duplicates ChEBI4285_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p7.sdf

Formula	C₁₁H₁₆Cl₂NO
MW	249.16
InChIKey	VKMGSWIFEHZQRS-XBRKQDISNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	1.9986
PSA	36.84
MR	65.8772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.91456
PM7_Total_Energy_ev	-2576.31738
PM7_Electronic_Energy_ev	-15811.14048
PM7_Dipole_Debye	16.49853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.521
PM7_LUMO_Energy_ev	-3.916
PM7_COSMO_Area_square_ang	272.57
PM7_COSMO_Volue_cubic_ang	294.22
PM7_Electron_Affinity_ev	3.916
PM7_Ionization_Energy_ev	12.521
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-8.2185
PM7_Electronigativity_ev	8.2185
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	7.8493599360836726
OPENEYE_Name	[(2~{R})-2-(3,4-dichlorophenyl)-2-hydroxy-ethyl]-isopropyl-ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C(C)C)O)Cl)Cl
Canonical_SMILES	O[C@H](c1ccc(c(c1)Cl)Cl)C[NH2+]C(C)C
InChI	1/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/fC11H16Cl2NO/h14H/q+1
InChI_3D	1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,9,11,4,5,6,10,14,15,12,13/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s8;s9s11;s10;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.0943,-3.1009,0;-.6363,-2.0984,0;1.2315,-.8691,0;1.7328,-.0038,0;.229,-2.5997,0;.7303,-1.7344,0;2.2341,.8615,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.8437,-3.5336,0;1.345,-2.6683,0;1.527,-3.3515,0;-.3856,-1.6657,0;-.8869,-2.531,0;-1.0689,-1.8478,0;.7989,-.6184,0;1.6642,-1.1197,0;2.1654,-.2544,0;-.0216,-3.0323,0;.2976,-1.4837,0;2.7341,.8608,0;1.1629,-1.985,0;
Duplicates	ChEBI4285_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p7.sdf