CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31422_m1_s0_p0 (9407)

Formula C₁₁H₁₆ClNO

MW 213.71

InChIKey SSMSBSWKLKKXGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

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 2.43

logP 2.7623

PSA 32.26

MR 59.6095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.91196

PM7_Total_Energy_ev -2315.62903

PM7_Electronic_Energy_ev -14078.05167

PM7_Dipole_Debye 2.62998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 249.69

PM7_COSMO_Volue_cubic_ang 267.48

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 2.590381268276833

OPENEYE_Name (1~{S})-1-(2-chlorophenyl)-2-(isopropylamino)ethanol

SMILES c1ccc(c(c1)C(CNC(C)C)O)Cl

Canonical_SMILES CC(NC[C@H](c1ccccc1Cl)O)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

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/t11-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,4,9,11,5,6,10,14,12,13/E:(1,2)/rA:30cCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7431,4.7322,0;3.4722,3.7271,0;2.6025,2.4976,0;1.735,2.0001,0;2.6076,4.2296,0;2.1051,3.3651,0;2.2324,1.1326,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9943,5.1645,0;1.4918,4.2999,0;1.3108,4.9835,0;3.2209,3.2948,0;3.7234,4.1593,0;3.9044,3.4758,0;3.0362,2.7463,0;2.8512,2.0638,0;1.4863,2.4339,0;2.8589,4.6619,0;1.6051,3.3666,0;2.7324,1.1312,0;

Duplicates ChEBI31422_m1_s0_p0;ChEBI146224_p0;ChEBI146225_p0;ChEBI146226_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p0.sdf

Formula	C₁₁H₁₆ClNO
MW	213.71
InChIKey	SSMSBSWKLKKXGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
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	2.43
logP	2.7623
PSA	32.26
MR	59.6095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.91196
PM7_Total_Energy_ev	-2315.62903
PM7_Electronic_Energy_ev	-14078.05167
PM7_Dipole_Debye	2.62998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	249.69
PM7_COSMO_Volue_cubic_ang	267.48
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	2.590381268276833
OPENEYE_Name	(1~{S})-1-(2-chlorophenyl)-2-(isopropylamino)ethanol
SMILES	c1ccc(c(c1)C(CNC(C)C)O)Cl
Canonical_SMILES	CC(NC[C@H](c1ccccc1Cl)O)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
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/t11-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,4,9,11,5,6,10,14,12,13/E:(1,2)/rA:30cCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7431,4.7322,0;3.4722,3.7271,0;2.6025,2.4976,0;1.735,2.0001,0;2.6076,4.2296,0;2.1051,3.3651,0;2.2324,1.1326,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9943,5.1645,0;1.4918,4.2999,0;1.3108,4.9835,0;3.2209,3.2948,0;3.7234,4.1593,0;3.9044,3.4758,0;3.0362,2.7463,0;2.8512,2.0638,0;1.4863,2.4339,0;2.8589,4.6619,0;1.6051,3.3666,0;2.7324,1.1312,0;
Duplicates	ChEBI31422_m1_s0_p0;ChEBI146224_p0;ChEBI146225_p0;ChEBI146226_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31422_m1_s0_p0.sdf