CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4285_p0 (1676)

Formula C₁₁H₁₅Cl₂NO

MW 248.15

InChIKey VKMGSWIFEHZQRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.4157

PSA 32.26

MR 64.6195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.48488

PM7_Total_Energy_ev -2569.03133

PM7_Electronic_Energy_ev -15431.17832

PM7_Dipole_Debye 5.98843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 272.53

PM7_COSMO_Volue_cubic_ang 291.23

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.9526549623393885

OPENEYE_Name (1~{R})-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol

SMILES c1cc(c(cc1C(CNC(C)C)O)Cl)Cl

Canonical_SMILES CC(NC[C@@H](c1ccc(c(c1)Cl)Cl)O)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

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/t11-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,9,11,4,5,6,10,14,15,12,13/E:(1,2)/rA:30cCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.4619,-2.0077,0;2.4619,-2.0048,0;2.5981,-.505,0;1.7328,-.0038,0;3.4619,-2.0063,0;3.4634,-1.0063,0;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;4.4627,-1.5077,0;4.4612,-2.5077,0;4.9619,-2.0084,0;2.4627,-1.5048,0;2.4612,-2.5048,0;1.9619,-2.0041,0;2.3475,-.9377,0;2.8487,-.0724,0;1.4822,-.4364,0;3.4612,-2.5063,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates ChEBI4285_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p0.sdf

Formula	C₁₁H₁₅Cl₂NO
MW	248.15
InChIKey	VKMGSWIFEHZQRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.4157
PSA	32.26
MR	64.6195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.48488
PM7_Total_Energy_ev	-2569.03133
PM7_Electronic_Energy_ev	-15431.17832
PM7_Dipole_Debye	5.98843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	272.53
PM7_COSMO_Volue_cubic_ang	291.23
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.9526549623393885
OPENEYE_Name	(1~{R})-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol
SMILES	c1cc(c(cc1C(CNC(C)C)O)Cl)Cl
Canonical_SMILES	CC(NC[C@@H](c1ccc(c(c1)Cl)Cl)O)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
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/t11-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,9,11,4,5,6,10,14,15,12,13/E:(1,2)/rA:30cCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.4619,-2.0077,0;2.4619,-2.0048,0;2.5981,-.505,0;1.7328,-.0038,0;3.4619,-2.0063,0;3.4634,-1.0063,0;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;4.4627,-1.5077,0;4.4612,-2.5077,0;4.9619,-2.0084,0;2.4627,-1.5048,0;2.4612,-2.5048,0;1.9619,-2.0041,0;2.3475,-.9377,0;2.8487,-.0724,0;1.4822,-.4364,0;3.4612,-2.5063,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	ChEBI4285_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4285_p0.sdf