CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31422_m1_s0_p7 (9408)

Formula C₁₁H₁₇ClNO

MW 214.71

InChIKey SSMSBSWKLKKXGG-AJVMTBPKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

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 2.43

logP 1.3452

PSA 36.84

MR 60.8672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.94789

PM7_Total_Energy_ev -2323.07172

PM7_Electronic_Energy_ev -14420.76793

PM7_Dipole_Debye 8.64764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.783

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 251.39

PM7_COSMO_Volue_cubic_ang 270.7

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 12.783

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -8.2465

PM7_Electronigativity_ev 8.2465

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 7.495289567948859

OPENEYE_Name [(2~{S})-2-(2-chlorophenyl)-2-hydroxy-ethyl]-isopropyl-ammonium

SMILES c1ccc(c(c1)C(C[NH2+]C(C)C)O)Cl

Canonical_SMILES O[C@@H](c1ccccc1Cl)C[NH2+]C(C)C

InChI 1/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3/p+1/fC11H17ClNO/h13H/q+1

InChI_3D 1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,11,5,6,10,14,12,13/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;s7s8;s9s11;s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.4856,2.9981,0;4.4907,4.733,0;3.2531,2.8707,0;2.3856,2.3732,0;4.9881,3.8656,0;4.1206,3.3681,0;1.8882,3.2407,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.9193,3.2468,0;5.7343,2.5643,0;5.0518,2.7493,0;4.9244,4.9818,0;4.0569,4.4843,0;4.2419,5.1668,0;3.0044,3.3044,0;3.5018,2.4369,0;2.6343,1.9395,0;5.4219,4.1143,0;3.8719,3.8019,0;2.1395,3.673,0;4.3693,2.9344,0;

Duplicates ChEBI31422_m1_s0_p7;ChEBI146224_p7;ChEBI146225_p7;ChEBI146226_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p7.sdf

Formula	C₁₁H₁₇ClNO
MW	214.71
InChIKey	SSMSBSWKLKKXGG-AJVMTBPKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
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	2.43
logP	1.3452
PSA	36.84
MR	60.8672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.94789
PM7_Total_Energy_ev	-2323.07172
PM7_Electronic_Energy_ev	-14420.76793
PM7_Dipole_Debye	8.64764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.783
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	251.39
PM7_COSMO_Volue_cubic_ang	270.7
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	12.783
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-8.2465
PM7_Electronigativity_ev	8.2465
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	7.495289567948859
OPENEYE_Name	[(2~{S})-2-(2-chlorophenyl)-2-hydroxy-ethyl]-isopropyl-ammonium
SMILES	c1ccc(c(c1)C(C[NH2+]C(C)C)O)Cl
Canonical_SMILES	O[C@@H](c1ccccc1Cl)C[NH2+]C(C)C
InChI	1/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3/p+1/fC11H17ClNO/h13H/q+1
InChI_3D	1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,11,5,6,10,14,12,13/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;s7s8;s9s11;s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.4856,2.9981,0;4.4907,4.733,0;3.2531,2.8707,0;2.3856,2.3732,0;4.9881,3.8656,0;4.1206,3.3681,0;1.8882,3.2407,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.9193,3.2468,0;5.7343,2.5643,0;5.0518,2.7493,0;4.9244,4.9818,0;4.0569,4.4843,0;4.2419,5.1668,0;3.0044,3.3044,0;3.5018,2.4369,0;2.6343,1.9395,0;5.4219,4.1143,0;3.8719,3.8019,0;2.1395,3.673,0;4.3693,2.9344,0;
Duplicates	ChEBI31422_m1_s0_p7;ChEBI146224_p7;ChEBI146225_p7;ChEBI146226_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p7.sdf